Molecule Details

MAK-UNK-e4a48a85-4 View Submission
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1
Molecular Properties
SMILES:
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1
MW: 361.489
Fraction sp3: 0.35
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 41.29
cLogP: 3.86352
Covalent Warhead: ✗
Covalent Fragment: ✔️

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

AAR-POS-d2a4d1df-24

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.613

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.349

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Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.333

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Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.330

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Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.330

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.317

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O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.303

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.300

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.299

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

AAR-POS-d2a4d1df-24
0.294

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.291

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.291

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Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.291

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

MAK-UNK-af83ef51-11
0.287

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

MAK-UNK-31051d4e-2
0.287

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.280

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.279

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.275

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

MAK-UNK-af83ef51-10
0.274

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Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.274

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.272

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.272

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.267

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.267

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.265

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

STE-KUL-2e0d2e88-7
0.263

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Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.263

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.262

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.262

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c1ccc(CN2CCNCC2)cc1

DRA-CSI-47e38074-1
0.260

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Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.259

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.258

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.258

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NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.258

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.257

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

DAN-LON-a5fc619e-10
0.255

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.255

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccccc5)nc34)n2)cc1

KOV-VNK-5e1a909f-3
0.252

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.250

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.250

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Cc1cccc(CN2CCN(C(=O)c3ccc(C#Cc4ccc(C5CCN(Cc6ccsc6)CC5)nc4)cc3)CC2)c1

MAK-UNK-e4a48a85-16
0.248

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

DRA-CSI-0a78d9ba-1
0.248

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CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.248

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-6
0.248

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.248

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Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.248

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.248

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Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.247

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.247

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Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-5
0.246

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Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.245

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.245

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.245

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)CCl)no1

MAK-UNK-987948f6-1
0.243

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.243

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CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.243

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.243

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.243

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.242

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CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.242

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OCC1CN(Cc2ccccc2)CCO1

AAR-POS-0daf6b7e-30
0.241

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.241

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.241

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

JAR-KUA-8c13982c-13
0.240

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.239

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Cc1ccncc1NCC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-13
0.238

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

SAD-SAT-1f400d17-1
0.238

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.238

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

DAN-LON-a5fc619e-5
0.238

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Cc1cc(CN(CC2C(O)CCCN2Cc2ccccc2)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-2
0.237

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Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-1cb0e944-2
0.236

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Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-5e88aa6a-4
0.236

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.236

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OCN2CCC(O)CC2)C1O

MAK-UNK-e4a48a85-19
0.235

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

MED-COV-4280ac29-17
0.234

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.234

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.234

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

JOH-UNI-23d9e1b1-1
0.233

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.232

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Clc1cccc(CN2CCC(c3ccc4cc3NC4)CC2)c1

SAD-SAT-7d5528d9-24
0.232

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.232

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

MAK-UNK-a7992eb3-10
0.231

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.231

View
CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.231

View
O=C(CCl)N1C2CC([C@@H]1Cc1ccccc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-ec98eaf6-46
0.231

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.230

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C=CC(=O)N1C2CCC1CC(Cc1cccc(C)c1)C2

MAK-UNK-10dfa458-11
0.229

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

MAK-UNK-ec98eaf6-5
0.229

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Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.229

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.229

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCN(c6ccccc6)CC5)nc34)n2)c1

KOV-VNK-5e1a909f-50
0.228

View
C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.228

View
Cc1cccc(CN2CCN(c3cc(Cl)c(-c4cc5cnc(C6CCN(Cc7ccsc7)CC6)nc5[nH]c4=O)c(Cl)c3)CC2)c1

MAK-UNK-e4a48a85-15
0.228

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NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1

MAK-UNK-1cb0e944-13
0.228

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.227

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.226

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.226

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CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.225

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

MED-COV-4280ac29-15
0.225

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

JOH-UNI-0e1753c1-3
0.225

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Discussion:

Contributor: Maksym Voznyy - Wed, 01 Apr 2020 16:03:23 +0000