Molecule Details

MAR-TRE-e82e6c98-59 View Submission
Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1
Molecular Properties
SMILES:
Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1
MW: 314.15
Fraction sp3: 0.4
HBA: 7
HBD: 2
Rotatable Bonds: 3
TPSA: 101.8
cLogP: -0.14
Covalent Warhead: ✗
Covalent Fragment: ✗

acyclic_imide

phthalimide

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

MAR-TRE-c317dd82-54
0.723

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

MAR-TRE-92684b97-38
0.521

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.500

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

MAR-TRE-c317dd82-72
0.494

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.494

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

MAR-TRE-e82e6c98-94
0.486

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

MAR-TRE-c317dd82-15
0.481

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Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-64
0.481

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

MAR-TRE-be9ff7d2-87
0.459

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

MAR-TRE-c317dd82-9
0.455

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

MAR-TRE-e82e6c98-73
0.407

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

MAR-TRE-be9ff7d2-74
0.387

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Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.386

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.379

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

MAR-TRE-e82e6c98-17
0.379

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

MAR-TRE-c317dd82-30
0.372

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

MAR-TRE-a9136c7b-44
0.372

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-12
0.363

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

MAR-TRE-c317dd82-99
0.361

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Cc1ncccc1NC(=O)[C@@H]1CNC[C@@H]1c1cnn(C)c1

MAR-TRE-9c797165-35
0.356

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

MAR-TRE-66ac689e-60
0.356

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O=C(CN1C(=O)NC2CNCCC21)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-71
0.352

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.352

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O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1

MAR-TRE-92684b97-61
0.349

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

MAR-TRE-8190bb11-79
0.349

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

MAR-TRE-9d18ae8c-23
0.348

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COCCN1CCOC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-be9ff7d2-33
0.347

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

MAR-TRE-c317dd82-93
0.341

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.340

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.340

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Cc1nc(C(NC(=O)c2cncnc2)c2cnn(C)c2)no1

MAR-TRE-c317dd82-97
0.326

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

MAR-TRE-be9ff7d2-94
0.325

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

MAR-TRE-92684b97-79
0.318

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

MAR-TRE-66ac689e-96
0.318

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Cn1cc(C(NC(=O)c2cncnc2)c2ncon2)cn1

MAR-TRE-e82e6c98-31
0.318

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.316

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Cn1ncc2c1CC(CNC(=O)c1cncnc1)CN2S(C)(=O)=O

MAR-TRE-c317dd82-5
0.315

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

MAR-TRE-8190bb11-46
0.315

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

MAR-TRE-c317dd82-98
0.312

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CN1CCN(C(=O)[C@@H]2CNC[C@@H]2c2cnn(C)c2)c2cccnc21

MAR-TRE-9c797165-11
0.312

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Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-2
0.312

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.310

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

MAR-TRE-c317dd82-17
0.310

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

MAR-TRE-e82e6c98-19
0.310

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CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-55
0.306

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O=C(NS(=O)(=O)CC1CCCNC1)c1cncnc1

MAR-TRE-4f781e27-64
0.306

View
O=C(CN1CCNCC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-44
0.306

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O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.305

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CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-88
0.305

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

MAR-TRE-a9136c7b-77
0.303

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.302

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Cn1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-78
0.302

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

MAR-TRE-e82e6c98-72
0.301

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

MAR-TRE-e82e6c98-80
0.301

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

MAR-TRE-be9ff7d2-38
0.301

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COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.300

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.299

View
CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.299

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

MAR-TRE-be9ff7d2-25
0.298

View
Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.297

View
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1

MAR-TRE-4f781e27-89
0.297

View
O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.295

View
O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-18
0.295

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.295

View
O=C(NS(=O)(=O)c1cccc(C2CCNCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-44
0.293

View
Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.293

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C

MAR-TRE-be9ff7d2-97
0.292

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.292

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O=C(O)CCn1cc(C(=O)NC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-be9ff7d2-50
0.292

View
CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(Cc2ccccc2)c1

MAR-TRE-799db12b-67
0.291

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

MAR-TRE-c317dd82-21
0.291

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CC(=O)N1CCC(c2nc(CNC(=O)c3cncnc3)n[nH]2)CC1

MAR-TRE-be9ff7d2-99
0.290

View
O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.289

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.289

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O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.289

View
O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.289

View
O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1

MAR-TRE-be9ff7d2-14
0.289

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.287

View
COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.287

View
Cc1csc(C(NC(=O)c2cncnc2)C2CCNCC2)n1

MAR-TRE-c317dd82-71
0.286

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COC1CNC(Cn2cc(C(=O)NC(=O)c3cncnc3)nn2)C1

MAR-TRE-e82e6c98-32
0.286

View
CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.286

View
CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.286

View
CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.286

View
O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.284

View
CN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-62
0.284

View
CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.284

View
O=C(NS(=O)(=O)c1cnn(C2CCCC2)c1)c1cncnc1

MAR-TRE-4f781e27-90
0.284

View
Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)cc1CC(=O)O

MAR-TRE-be9ff7d2-45
0.284

View
CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.284

View
CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.284

View
Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.284

View
O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.284

View
O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.283

View
O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.283

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

MAR-TRE-8190bb11-65
0.282

View
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.281

View
CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.281

View
O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-32
0.281

View
CC1CCc2ccccc2N1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-43
0.280

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 21:52:44 +0000