Molecule Details

JOH-UNI-27ac80fd-10 View Submission
C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1
Molecular Properties
SMILES:
C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1
MW: 267.373
Fraction sp3: 0.79
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 36.02
cLogP: 0.384900000000001
Covalent Warhead: ✔️
Covalent Fragment: ✔️

non_ring_CH2O_acetal

Methylendiamines (1)

acyclic N-C-N

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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

JOH-UNI-27ac80fd-23

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CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-5
0.705

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.672

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CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.662

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CC1CN(C#N)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-13
0.561

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.556

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-11
0.521

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CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-6
0.451

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.446

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CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.408

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.400

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.400

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CC1CN(CN2CCCOCC2)CCN1C#N

JOH-UNI-27ac80fd-14
0.397

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.390

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N#CN1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-12
0.348

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.319

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Nc1c[nH]c(=O)n1CN1CCCOCC1

MAK-UNK-9955b1f3-15
0.316

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.286

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N#CN1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-17
0.284

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CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.282

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(C)C)C1

SAD-SAT-c989feaa-6
0.281

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.281

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CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.279

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C=CC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)[C@H](CC(C)C)C1

ANT-OPE-e67e7ba0-1
0.275

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1

SAD-SAT-c989feaa-7
0.267

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C#CCN1CCN(C(=O)C=C)CC1

TOB-UNK-c2aba166-2
0.265

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CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-20
0.263

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

ANT-OPE-c0c3e7cc-1
0.263

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NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12

ORN-MSD-f9d8c68a-1
0.262

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C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.259

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.253

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

ANT-OPE-d972fbad-1
0.250

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.247

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C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.244

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.244

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.244

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.241

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

SAD-SAT-1f400d17-1
0.240

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.239

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NC(=O)NCCc1c[nH]c2c(CCN3CCCOCC3)cc(F)cc12

ORN-MSD-5b974918-1
0.238

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.237

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

SAD-SAT-1f400d17-6
0.237

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CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.237

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.236

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

MAK-UNK-10dfa458-8
0.235

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Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.235

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.235

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

AHN-SAT-02ef6d10-10
0.235

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.235

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C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-078a8df3-1
0.234

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.233

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

AHN-SAT-02ef6d10-7
0.232

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.231

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C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2
0.230

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CC(=O)N1CCN(Cc2cc(F)c(-c3cc(C)ncn3)c(F)c2)[C@@H](C)C1

BEN-VAN-c986b20b-14
0.229

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.229

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.228

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.227

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N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.227

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Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.225

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.225

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CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1

MAR-TRE-dab8f6ea-26
0.224

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.224

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.223

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.222

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.221

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

MAK-UNK-6ca90168-16
0.221

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C=CC(=O)N1CCCNC(=O)[C@@H]1CC(C)C

DAV-IMP-59dd6621-8
0.220

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

MAK-UNK-6ca90168-13
0.220

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O=C(CCCN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-64
0.217

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

MAK-UNK-10dfa458-10
0.214

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CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.214

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C=CC(=O)N1CSC1

SAD-SAT-edc8a235-6
0.213

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C=CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-5
0.212

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O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.210

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.209

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CC1COC(CO)CN1CNC(=O)Cc1cncnc1

MAK-UNK-748f8b7a-13
0.209

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.209

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.207

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.207

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.206

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Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.206

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.206

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O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.205

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.205

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.205

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.204

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C=CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-6
0.203

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C=CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-4
0.203

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.202

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.202

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.202

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C=CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1

SAD-SAT-f0a2747f-7
0.202

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

SAD-SAT-c989feaa-4
0.200

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.200

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O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1

MAK-UNK-10799360-19
0.200

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CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.200

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C=CC(=O)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-5
0.200

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C=CC(=O)N1CCN(CC2=CNC3C=CC(C#N)=CC23)CC1

JAN-GHE-bf40f168-9
0.200

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C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.200

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1ccccc1Cl

MED-COV-4280ac29-22
0.198

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 02 Apr 2020 16:14:14 +0000