Molecule Details

DRA-CSI-47e38074-1 View Submission
c1ccc(CN2CCNCC2)cc1
Molecular Properties
SMILES:
c1ccc(CN2CCNCC2)cc1
MW: 176.263
Fraction sp3: 0.45
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 15.27
cLogP: 1.0918
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-2301913248

O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.550

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.489

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.489

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.449

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.449

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.393

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30
0.389

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.386

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.381

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.377

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O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.375

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.343

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Oc1ccc(CN2CCNCC2)cc1CNc1nc2ccccc2[nH]1

MAK-UNK-1ac43cfa-1
0.329

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

BEN-DND-7e92b6ca-10
0.329

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1

KRI-MAR-d2e3ef86-5
0.329

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O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.324

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.321

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.321

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.318

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.304

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.304

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Cl[Au+]=c1n(CCN2CCNCC2)ccn1CCN1CCNCC1

MAR-TRE-d3c2bf0e-21
0.302

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.301

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-17
0.300

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CC(C)Cn1cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-110
0.295

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.290

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O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.290

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.283

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.281

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.279

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.274

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.274

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.274

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O=C(Nc1ccccc1OC1CCN(Cc2ccccc2)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-5
0.273

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.273

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.272

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.271

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.271

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.271

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.270

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.268

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.268

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.268

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.268

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.267

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.267

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.267

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.267

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.267

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.267

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c1ccc(CN2CCOC(COC3CCN(Cc4ccsc4)CC3)C2)cc1

MAK-UNK-a7992eb3-10
0.266

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.265

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.263

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.263

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c1ccc(CN2CCOC(COCC3(c4ccccn4)CCCC3)C2)cc1

MAK-UNK-a7992eb3-24
0.263

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAK-UNK-7c9d1431-23
0.262

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.262

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O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

MAR-TRE-6a44bbf2-28
0.262

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N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAT-POS-ee51dedd-1
0.262

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.260

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.260

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.259

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.259

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.258

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.258

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-6
0.258

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.258

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.258

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.256

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CNc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-5
0.255

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N=C(N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-5
0.255

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.254

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Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.254

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.254

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CC1C(OC2CCN(Cc3ccsc3)CC2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-13
0.253

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.250

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.250

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CN1C[C@@H](C(=O)Nc2cncc3ccc(CN4CCNCC4)cc23)c2cc(Cl)ccc21

ERI-UCB-b3e6b0c2-4
0.250

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.250

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.250

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.250

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O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.250

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CC1C(OCC2CN(Cc3ccccc3)CCO2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-20
0.250

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.250

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O=C1N(c2cncc3cc(CN4CCNCC4)ccc23)CC[C@]12COc1ccc(Cl)cc12

ERI-UCB-b3e6b0c2-18
0.247

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.247

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FC(F)(F)c1cscc1CN1CC2CC(C1)N(Cc1ccccc1)C2

JAR-KUA-8c13982c-17
0.247

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Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.247

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.246

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.246

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Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.246

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O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.244

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Clc1cccc(CN2CCC3(CC2)Cc2ccncc2N3)c1

SAD-SAT-7d5528d9-15
0.243

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O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-8190bb11-21
0.243

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CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-11
0.243

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.242

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.242

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.242

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.242

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.242

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Discussion:

Contributor: Dr. Arindam Talukdar, CSIR-Indian Institute of Chemical Biology - Sun, 19 Apr 2020 05:54:20 +0000