Molecule Details

O=C(Cc1ccccc1O)N1CCOC2(CCN(Cc3cncnc3)CC2)C1
Mcule MolPort
Molecular Properties
SMILES:
O=C(Cc1ccccc1O)N1CCOC2(CCN(Cc3cncnc3)CC2)C1
MW: 382.2
Fraction sp3: 0.48
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 78.79
cLogP: 1.62
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-2432428298
MolPort: MolPort-045-956-733

O=C(CCc1cn[nH]c1)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

MAR-TRE-dab8f6ea-2
0.578

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Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.356

View
Cc1nc(CC(=O)N2CCOC3(CCN(c4ncccn4)CC3)C2)cs1

MAR-TRE-dab8f6ea-10
0.346

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CCc1nccc(CN2CCC3(CC2)CN(C(=O)NC(C)(C)C)CCO3)n1

MAR-TRE-dab8f6ea-6
0.318

View
O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.294

View
O=C(CCc1ccc2c(c1)OCO2)N1CCOC2(CCN(c3ncccn3)C2)C1

MAR-TRE-dab8f6ea-22
0.291

View
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-83
0.289

View
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.283

View
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.280

View
O=C(NC1(C(=O)O)CCN(Cc2ccccc2)C1)c1cncnc1

MAR-TRE-66ac689e-7
0.280

View
O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.260

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.258

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.250

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.250

View
O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.250

View
O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.250

View
CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2Cl)ncn1

BEN-VAN-c986b20b-5
0.248

View
O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.247

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

MAR-TRE-799db12b-89
0.245

View
O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.245

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.245

View
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.243

View
CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.243

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

BEN-VAN-c986b20b-3
0.243

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.242

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.241

View
Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.240

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Cc1nccc(N2CCC3(CC2)CN(C(=O)C(C)N2CCCC2=O)CCO3)n1

MAR-TRE-dab8f6ea-35
0.239

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

SAD-SAT-b55127ae-4
0.237

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

WIL-LEE-23e8b574-4
0.237

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

WIL-LEE-23e8b574-2
0.237

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.237

View
O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.236

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.236

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.231

View
O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.231

View
O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.231

View
O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.231

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.230

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

JAN-GHE-fd8d85a5-1
0.230

View
O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.230

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

BEN-VAN-c986b20b-15
0.229

View
O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.228

View
CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.226

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.225

View
O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.225

View
O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.224

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.224

View
O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.223

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.223

View
NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.223

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.223

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

MAK-UNK-10dfa458-8
0.222

View
O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.222

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](CCc2ccccc2O)C1

SAL-INS-1ea6d4ee-4
0.221

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

PAU-UNI-52c0427f-1
0.221

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

DAR-DIA-fb20be43-4
0.221

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

BRU-LEF-ae0885ba-1
0.221

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.221

View
N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.221

View
O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.220

View
CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.220

View
O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.220

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)[C@@H](CCc2ccccc2O)C1

SAL-INS-1ea6d4ee-3
0.219

View
O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.219

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

BEN-VAN-c986b20b-10
0.219

View
CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.219

View
CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.219

View
O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.219

View
Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.218

View
NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.218

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.218

View
O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.217

View
Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.217

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.217

View
CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCOCC1

BOG-INS-bdba9cfb-1
0.217

View
CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.216

View
CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.216

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.216

View
O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.216

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

KIM-UNI-7d12df64-2
0.216

View
O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.216

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.216

View
CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)C(=O)N1CCN(Cc2ccc3ccccc3c2)CC1

RAM-SYN-2a37ce6c-1
0.215

View
CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.215

View
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.215

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

MAR-TRE-dab8f6ea-41
0.215

View
O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.215

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)C2(CCOC2)C1

JOE-SYG-2c9a1216-3
0.215

View
O=C(NS(=O)(=O)c1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-8190bb11-21
0.215

View
O=C(O)CN(Cc1cc(C(=O)O)ccc1O)c1cncnc1

MAR-TRE-85681e92-98
0.214

View
O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.214

View
N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.214

View
CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.214

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.214

View
O=C(Nc1ccccc1Cc1ccc(O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-14
0.214

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

MAK-UNK-748f8b7a-14
0.213

View
N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.213

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.213

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

MAR-TRE-dab8f6ea-37
0.213

View
O=C(Cc1ccccc1O)N1CCOC2(CCCC2)C1

0.673

View
O=C(Cc1ccccc1O)N1CCOC2(CCC2)C1

0.673

View
O=C(Cc1ccccc1O)N1CCOC2(CCCCC2)C1

0.661

View
O=C(Cc1ccccc1O)N1CCOC2(CCCCCC2)C1

0.661

View
O=C(Cc1ccccc1O)N1CCOC2(CCOCC2)C1

0.661

View
O=C(Cc1ccccc1O)N1CCOC2(CCOC2)C1

0.621

View
O=C(Cc1ccccc1O)N1CCOC2(CNC2)C1

0.614

View
O=C(Cc1ccccc1O)N1CCOC2(CCSC2)C1

0.600

View
CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)Cc1ccccc1O)CCO2

0.594

View
O=C(Cc1cncnc1)N1CCOC2(CCCC2)C1

0.579

View
O=C(Cc1cncnc1)N1CCOC2(CCC2)C1

0.579

View
O=C(Cc1ccccc1O)N1CCOC2(CCOCC2)CC1

0.576

View
CC(C)(C)OC(=O)N1CCOC2(CCN(Cc3cncnc3)CC2)C1

0.571

View
O=C(Cc1cncnc1)N1CCCC2(CN(Cc3ccccc3)CCO2)C1

0.569

View
O=C(Cc1cncnc1)N1CCOC2(CCCCC2)C1

0.569

View
O=C(Cc1cncnc1)N1CCOC2(CCCCCC2)C1

0.569

View
O=C(Cc1cncnc1)N1CCOC2(CCOCC2)C1

0.569

View
O=C(Cc1cncnc1)N1CCOC2(CCNCC2)C1

0.569

View
O=C(Cc1ccccc1O)N1CCC2(CCN(Cc3ccccc3)CC2)C1

0.567

View
CC(C)(C)OC(=O)N1CCOC2(CCN(Cc3ccccc3O)CC2)C1

0.554

View
CC1(C)CN(C(=O)Cc2ccccc2O)CCO1

0.552

View
O=C(Cc1ccccc1O)N1CCOC(F)(F)C1

0.552

View
CC(C)(C)OC(=O)N1CC2(CN(C(=O)Cc3ccccc3O)CCO2)C1

0.547

View
O=C(Cc1ccccc1O)N1CCC2(CCO2)CC1

0.544

View
O=C(Cc1ccccc1CO)N1CCOC2(CCCC2)C1

0.542

View
O=C(Cc1ccccc1CO)N1CCOC2(CCC2)C1

0.542

View
O=C(Cc1ccccc1O)N1CCN(Cc2cccnc2)CC1

0.541

View
O=C(Cc1ccccc1CO)N1CCOC2(CCCCC2)C1

0.533

View
O=C(Cc1cncnc1)N1CCOC2(CCOC2)C1

0.533

View
O=C(Cc1ccccc1Br)N1CCOC2(CCCC2)C1

0.533

View
O=C(Cc1ccccc1Br)N1CCOC2(CCC2)C1

0.533

View
O=C(Cc1ccccc1CO)N1CCOC2(CCCCCC2)C1

0.533

View
O=C(Cc1ccccc1CO)N1CCOC2(CCOCC2)C1

0.533

View
O=C(Cc1ccccc1O)N1CCOCC2(CC2)C1

0.533

View
O=C(Cc1ccc(Br)cc1O)N1CCOC2(CCCC2)C1

0.532

View
O=C(Cc1ccccc1O)N1CCC2(CCN(Cc3ccccc3)C2)C1

0.532

View
O=C(Cc1ccccc1O)N1CCOC2(CCc3ccccc32)C1

0.531

View
O=C(Cc1ccccc1O)N1CCC2(C1)OCCO2

0.525

View
O=C(Cc1ccccc1O)N1CCC2(COC2)C1

0.525

View
O=C(Cc1cncnc1)N1CCOC2(CNC2)C1

0.525

View
O=C(Cc1ccccc1Br)N1CCOC2(CCCCC2)C1

0.525

View
O=C(Cc1ccccc1Br)N1CCOC2(CCOCC2)C1

0.525

View
CCC1(C)CN(C(=O)Cc2ccccc2O)CCO1

0.525

View
O=C(Cc1ccccc1O)N1CCOC(C2CC2)(C2CC2)C1

0.525

View
O=C(Cc1ccccc1Br)N1CCOC2(CCNCC2)C1

0.525

View
O=C(Cc1ccc(Br)cc1O)N1CCOC2(CCCCC2)C1

0.524

View
O=C(Cc1ccc(Br)cc1O)N1CCOC2(CCC2)C1

0.524

View
O=C(Cc1ccc(Br)cc1O)N1CCOC2(CCCCCC2)C1

0.524

View
O=C(CCc1cncnc1)N1CCOC2(CCCC2)C1

0.517

View
O=C(Cc1cncnc1)N1CCCC2(CCCO2)C1

0.517

View
O=C(CCc1cncnc1)N1CCOC2(CCC2)C1

0.517

View
O=C(Cc1ccccc1O)N1CCN(Cc2ccncc2)CC1

0.517

View
O=C(Cc1ccccc1F)N1CCN(Cc2cncnc2)CC1

0.517

View
O=C(Cc1cccnc1)N1CCOC2(CCCC2)C1

0.516

View
O=C(Cc1cccnc1)N1CCOC2(CCC2)C1

0.516

View
O=C(Cc1cncnc1)N1CCC2(CCN(Cc3ccccc3)CC2)C1

0.516

View
O=C(Cc1cncnc1)N1CCOC2(CCSC2)C1

0.516

View
CC1(c2ccccc2)CN(C(=O)Cc2ccccc2O)CCO1

0.516

View
O=C(Cc1ccccc1O)N1CCC2(CCN(Cc3ccccc3)C2)CC1

0.516

View
O=C(Cc1ccccc1O)N1CCOCC2(CCOCC2)C1

0.516

View
O=C(Cc1ccccc1O)N1CCOCC2(CCC2)C1

0.516

View
O=C(Cc1ccccc1O)N1CCOCC2(CCCC2)C1

0.516

View
CCSc1ccccc1CC(=O)N1CCOC2(CCC2)C1

0.516

View
O=C(Cc1ccc(Br)cc1O)N1CCOC2(CCOCC2)C1

0.516

View
CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)Cc1cncnc1)CCO2

0.515

View

C(N1CC2(CC3N(CCC4=CC=C(OC)C=C4)C(CC3)C2)OCC1=O)(=O)C1=CN=CN=C1

0.717

View
C(N1CC2(CC3N(CCC4=CC=CC=C4)C(CC3)C2)OCC1=O)(=O)C1=CN=CN=C1

0.716

View
C(N1CC2(CC3N(CC4=CC=CN=C4)C(CC3)C2)OCC1=O)(=O)CC1=C(OC)C=CC=C1

0.705

View
C(N1CC2(CC3N(CCC4=CC=C(Br)C=C4)C(CC3)C2)OCC1=O)(=O)C1=CN=CN=C1

0.701

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Discussion: