Molecule Details

MAT-POS-ea426761-67 View Submission
CC1(C)CNC(=O)c2nc(CCNc3cccnc3)[nH]c2C1
Molecular Properties
SMILES:
CC1(C)CNC(=O)c2nc(CCNc3cccnc3)[nH]c2C1
MW: 299.17
Fraction sp3: 0.44
HBA: 4
HBD: 3
Rotatable Bonds: 4
TPSA: 82.7
cLogP: 1.77
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1839304155
MolPort: MolPort-016-608-893

CC1(C)CNC(=O)c2nc(CC3=CCCCC3)[nH]c2C1

MAT-POS-ea426761-65
0.451

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CC(C)Cc1nc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)no1

MAT-POS-ea426761-66
0.348

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CC(C)Cc1cc(-c2nc3c([nH]2)CC(C)(C)CNC3=O)on1

MAT-POS-ea426761-64
0.344

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Cc1sc2nc(CCNC(=O)CNc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-80
0.320

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Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-32
0.305

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.296

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.295

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.280

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.277

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C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.276

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.274

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.273

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.271

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.271

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.271

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CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1

KEI-TRE-d5e2018a-8
0.269

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.267

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.267

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Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.267

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O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-3e4e6814-47
0.265

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.265

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.264

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.264

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.264

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.263

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.262

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.262

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.261

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O=C(Nc1cccnc1)c1cc(=O)[nH]c(C2CCOCC2)n1

MAR-TRE-2fd8122f-36
0.260

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O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.260

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.258

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

SWA-SYN-59528602-1
0.258

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-8bc6954a-3
0.258

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O=c1nc(Nc2cccnc2)[nH]c2ccccc12

IND-SYN-35527f5a-1
0.258

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O=C1NC(=O)C2(CCC(C(=O)Nc3cccnc3)CC2)N1

MAR-TRE-2fd8122f-18
0.258

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.256

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.255

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.255

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.255

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.255

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.255

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.254

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.253

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.253

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O=C(Nc1cccnc1)NC1CCC(F)CC1

FRA-FAC-9ed5a63a-3
0.253

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.253

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O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-74
0.253

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.253

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O=C1CC2(CCOC2)C(C(=O)Nc2cccnc2)CN1

MAR-TRE-2fd8122f-38
0.253

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CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccnc2)c2ccc(F)cc2)CC1

MAR-TRE-d0525fbf-97
0.252

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.252

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C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1

MED-UNK-cd1acb4a-1
0.252

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.250

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.250

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.250

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.250

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.248

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CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.248

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CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1

MAR-TRE-9c797165-22
0.248

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.247

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.247

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.247

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O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-59
0.247

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.247

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.247

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.247

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.245

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Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.245

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C[C@@H](CC(=O)NCC(=O)Nc1cccnc1)[C@H]1CCCNC1

MAR-TRE-b77b7921-77
0.245

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O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.245

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.245

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.245

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.245

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O=S(=O)(Cc1noc(C2CC2)n1)Nc1cccnc1

NAU-LAT-445f63e5-3
0.245

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.244

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

MAR-TRE-7f7bb9f0-56
0.244

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.244

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.244

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O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1

NAU-LAT-445f63e5-2
0.244

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.244

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.244

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.243

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O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.243

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O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

BAR-COM-5694a99d-5
0.242

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Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.242

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.242

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O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.242

View
CC(C(=O)Nc1cccnc1)N(c1ccc(F)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-42
0.242

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.242

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CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.242

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.241

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N=C(Nc1ccc(F)cc1)Nc1cccnc1

ISA-SCH-8e98219b-1
0.241

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.240

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.240

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Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1

MAR-TRE-f6f5f473-46
0.240

View
O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.239

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.239

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.239

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.239

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.238

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000