Molecule Details

MAR-TRE-92684b97-61 View Submission
O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1
Molecular Properties
SMILES:
O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1
MW: 282.11
Fraction sp3: 0.2
HBA: 5
HBD: 2
Rotatable Bonds: 2
TPSA: 83.98
cLogP: 1.33
Covalent Warhead: ✗
Covalent Fragment: ✗

acyclic_imide

phthalimide

O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.465

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O=C(NC(=O)C1CNc2ccccc2C1)c1cncnc1

MAR-TRE-92684b97-79
0.425

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O=C(NC(=O)C1CNc2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-96
0.425

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.397

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.397

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.369

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O=C(NC(=S)CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-be9ff7d2-94
0.368

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.360

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O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-9
0.358

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O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1

MAR-TRE-c317dd82-93
0.349

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Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-59
0.349

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.349

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O=C(NC(=O)C1CCCN1C(=O)C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-30
0.349

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CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-9d18ae8c-32
0.345

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-c317dd82-54
0.341

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O=C(NC(=O)C1CNC(=O)C2(CCNCC2)C1)c1cncnc1

MAR-TRE-8190bb11-79
0.341

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Cc1nn(C)c2c1C(C(=O)NC(=O)c1cncnc1)CNC2

MAR-TRE-e82e6c98-17
0.341

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COC1(OC)CNCC(C(=O)NC(=O)c2cncnc2)C1

MAR-TRE-c317dd82-99
0.337

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Cc1c(C2CNCC2C(=O)NC(=O)c2cncnc2)cnn1C

MAR-TRE-c317dd82-15
0.337

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Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-64
0.337

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O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.329

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.325

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O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.322

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.321

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Cn1ccc(C2CNCC2C(=O)NC(=O)c2cncnc2)n1

MAR-TRE-c317dd82-72
0.318

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.318

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.318

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.318

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.318

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.316

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O=C(NC(=O)C1CCC(c2nnc3n2CCNC3)O1)c1cncnc1

MAR-TRE-c317dd82-17
0.316

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O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-36
0.315

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CN(C)c1cnc(NC2CCNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-73
0.312

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-87
0.312

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.312

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.310

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O=C(NS(=O)(=O)C1CS(=O)(=O)c2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-79
0.310

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.307

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O=C(NS(=O)(=O)c1cccc2c1CCCN2)c1cncnc1

MAR-TRE-92684b97-42
0.307

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.306

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.306

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.306

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.306

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.306

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.306

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.306

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.305

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O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.304

View
O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.304

View
O=C(NS(=O)(=O)NC1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-98
0.304

View
O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.301

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.301

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.300

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.299

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.299

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.298

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.298

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.298

View
O=C(CC1CCC2CNCCC2C1)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-23
0.297

View
O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.296

View
O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.296

View
O=C(NS(=O)(=O)c1ccccc1NC(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-70
0.295

View
Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1

MAR-TRE-a9136c7b-77
0.295

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.294

View
O=C(CNC(=O)c1cccc(O)c1)NC(=O)c1cncnc1

MAR-TRE-66ac689e-28
0.294

View
O=C(Nc1cncc2oncc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-11
0.293

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O=C(NC(=O)N1CC(O)CC1C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-38
0.293

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br

MAR-TRE-4f781e27-32
0.293

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.292

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.292

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O=C(NS(=O)(=O)c1cc2c(cc1Br)CCN2)c1cncnc1

MAR-TRE-4f781e27-66
0.292

View
O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.292

View
Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.291

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.291

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O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.291

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.291

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.290

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CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1

MAR-TRE-66ac689e-60
0.290

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O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.289

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.289

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.289

View
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.289

View
O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.289

View
O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.287

View
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.287

View
O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1

MAR-TRE-4f781e27-63
0.287

View
O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.287

View
O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.287

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O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.287

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.287

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-9
0.287

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.287

View
O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.286

View
O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.286

View
O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.286

View
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.286

View
O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.286

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.286

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O=C(O)c1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-17
0.286

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.286

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 19:50:31 +0000