Molecule Details

ISA-SCH-8e98219b-2 View Submission
CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1
Molecular Properties
SMILES:
CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1
MW: 293.346
Fraction sp3: 0.43
HBA: 3
HBD: 3
Rotatable Bonds: 3
TPSA: 71.46
cLogP: 0.88357
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_CH2O_acetal

imine

imine

Methylendiamines (2)

acyclic N-C-N

Imine 3

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.540

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.433

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.371

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.348

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.342

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.333

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.333

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.333

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.328

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O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-26
0.325

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CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1

BEN-DND-6de5dfa0-23
0.324

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.323

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.319

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.315

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

WIL-LEE-23e8b574-2
0.314

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.312

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.312

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

BEN-DND-6de5dfa0-20
0.312

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

EDJ-MED-3c65e9ce-1
0.311

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CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.311

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

BEN-DND-93268d01-8
0.311

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.308

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.308

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.307

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.307

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.306

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COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.298

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.297

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

ANT-OPE-d972fbad-1
0.294

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.293

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.292

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.292

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Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.292

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CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.291

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CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.288

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CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1

BEN-VAN-d8fd1356-24
0.287

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.287

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.287

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.287

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.287

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.287

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.287

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.286

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.286

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CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.284

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.284

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.282

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1

BEN-VAN-c986b20b-2
0.280

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1

BEN-VAN-c986b20b-16
0.280

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CC(=O)N1CCN(Cc2ccc(-c3cc(F)nc(C)n3)c(F)c2)CC1

BEN-VAN-c986b20b-17
0.280

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.278

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.277

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1

WAR-XCH-b6889685-26
0.276

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.276

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

KIM-UNI-2ee5d8f9-1
0.275

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O=C(CCl)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-6a44bbf2-90
0.275

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.274

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.273

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CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.273

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CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.273

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.272

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.272

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)[nH]c3c2)CC1

JAN-GHE-1d98ec1c-3
0.272

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CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-6435e6c2-5
0.271

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CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-31
0.271

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1

BEN-VAN-c986b20b-4
0.271

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.270

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C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.269

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CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.269

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.269

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.268

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.268

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3n2)CC1

JAN-GHE-1d98ec1c-5
0.268

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.267

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CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

MAR-TRE-67513f76-23
0.267

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N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.267

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.267

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COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1

JOH-UNK-14e6adc5-7
0.266

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.266

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.265

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1ccc(F)cc1

MAR-TRE-d0525fbf-76
0.263

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.263

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CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-6
0.263

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.263

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.263

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CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.263

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NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1

RED-RED-10c9212c-2
0.262

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CC(=O)N1CCN(Cc2ccc(-c3ncnc(C)c3C)c(F)c2)CC1

BEN-VAN-c986b20b-15
0.262

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.261

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.261

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.261

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CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.261

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.260

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.259

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O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1

GAB-FAC-880f6604-1
0.258

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Cc1cc2c(=O)n(CC(=O)Nc3ccc(F)cc3)c3cccnc3n2n1

MAR-TRE-7f7bb9f0-93
0.258

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CC1CCCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1

KUS-THE-322b9b63-25
0.257

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CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.256

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.256

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CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.256

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Discussion:

Contributor: Isabel Rozas, School of Chemistry, Trinity College Dublin, Ireland - Mon, 23 Mar 2020 10:22:19 +0000