Molecule Details

O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1ccccc1)N1CCC(N2Cc3ccccc3C(c3ccccc3)C2)CC1
MW: 411.549
Fraction sp3: 0.3
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 35.58
cLogP: 5.33060000000001
Covalent Warhead:
Covalent Fragment:

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-13
0.529

View
NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.416

View
C=CC(=O)N1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

SAD-SAT-1f400d17-9
0.413

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14
0.410

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.400

View
C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-3
0.389

View
C=C(CCN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-2
0.380

View
O=C(CN1Cc2ccccc2C(c2ccccc2)C1)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-8
0.378

View
CN(C)C/C=C/C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-1
0.376

View
O=C(Nc1ccccc1O)C1CCN(N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-17
0.370

View
CC1CN(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CCO1

JAR-IMP-ed466bb3-7
0.368

View
O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.367

View
NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.366

View
CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-5
0.365

View
O=C(Nc1ccccc1O)C1CCN(C(=O)CCC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

JAR-IMP-ed466bb3-12
0.364

View
O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.362

View
O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1

RAI-NOV-a7d52b4a-2
0.358

View
O=C(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

JAR-IMP-ed466bb3-4
0.353

View
N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cscn1

RAI-NOV-a7d52b4a-4
0.353

View
O=C(N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@]1(F)CCCOC1

RAI-NOV-2f6a9876-6
0.351

View
CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-6
0.351

View
O=C(c1cccc2ccccc12)N1Cc2ccccc2C(c2ccccc2)C1

JAR-IMP-ed466bb3-3
0.351

View
N#CC(=CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)c1cc[nH]n1

RAI-NOV-a7d52b4a-5
0.347

View
O=C(Nc1ccccc1)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-6
0.341

View
O=C(/C=C/Cn1cncn1)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-4
0.337

View
CN1CCCc2ccc(S(=O)(=O)C(=O)N3Cc4ccccc4C(c4ccccc4)C3)cc21

JAR-IMP-ed466bb3-1
0.330

View
c1ccc(C2CN(c3ccc(Oc4ncccn4)cc3)Cc3ccccc32)cc1

JAR-IMP-ed466bb3-16
0.330

View
Cc1ccc(NC(=O)CN2Cc3ccccc3C(c3ccccc3)C2)cc1N1CCCC1=O

JAR-IMP-ed466bb3-5
0.327

View
Cc1cc(N2Cc3ccccc3C(c3ccccc3)C2)ccc1CS(N)(=O)=O

JAR-IMP-ed466bb3-14
0.323

View
NS(=O)(=O)c1ccc(N2CCC(CN3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-22
0.320

View
O=C1Nc2cnccc2C1N1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-3
0.316

View
O=C(CCl)N1CC2C(=CC=C2C2CN(C(=O)CCl)Cc3ccccc32)C(c2ccccc2)C1

JAR-IMP-ed466bb3-2
0.313

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.313

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.313

View
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.310

View
O=C(CCl)N1Cc2cc(O)ccc2C(c2ccccc2)C1

MIH-UNI-e573136b-10
0.309

View
O=C(CCl)N1Cc2ccccc2[C@H](c2cccc(F)c2)C1

DAR-DIA-caba39e3-1
0.305

View
COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.305

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1

TAM-UNI-d1c3dd9f-7
0.300

View
CS(=O)(=O)Nc1ccc2c(c1)C(c1ccccc1)CN(C(=O)CCl)C2

MIH-UNI-e573136b-15
0.297

View
Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.292

View
Nc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-1
0.292

View
CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.290

View
O=C(CCl)N1Cc2ccc(CO)cc2C(c2ccccc2)C1

THO-SYG-4e0386bb-1
0.289

View
C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.287

View
N#Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-2
0.286

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.284

View
O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.284

View
O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.280

View
COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.280

View
CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-20
0.275

View
O=C(Nc1ccncc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

DAV-CRI-1c77f7a9-7
0.271

View
O=S(=O)(c1cccnc1)n1cc(CN/C=C(\CCl)N2Cc3ccccc3C(c3ccccc3)C2)cc1-c1ccccc1F

MAK-UNK-702fb7d3-3
0.271

View
O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-1
0.271

View
O=C(C(Cl)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-2
0.271

View
C[N+](Cl)(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-18
0.271

View
C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.270

View
O=C1NCCC1=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-1
0.269

View
CN(C)C(=O)C=CC(=O)N1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1

RAI-NOV-a7d52b4a-3
0.267

View
NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

MIH-UNI-e573136b-9
0.265

View
NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

NIR-THE-c331be7a-4
0.265

View
CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-17
0.265

View
CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-21
0.265

View
CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1

SAL-INS-1c7a5a55-1
0.264

View
O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.264

View
O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.264

View
O=C(Nc1cccnc1)C1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

DAV-CRI-1c77f7a9-6
0.264

View
O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1=CC2C=CC=CC2N1

DAV-SYG-f22c749d-4
0.263

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1

DAV-CRI-1c77f7a9-2
0.262

View
O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](Cc1ccncc1)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)c1cc2ccccc2[nH]1

DAV-SYG-f22c749d-5
0.259

View
O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.258

View
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

TAM-UNI-d1c3dd9f-3
0.257

View
NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.257

View
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

MIH-UNI-e573136b-12
0.257

View
NS(=O)(=O)c1ccc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2c1

NIR-THE-c331be7a-5
0.257

View
C[N+](Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-19
0.256

View
O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.255

View
Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.255

View
NC(=O)c1ccc(NC(=O)N2CCC[C@@H](c3cc(F)ccc3F)C2)cc1F

DAV-UNK-d94803a2-5
0.255

View
NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.255

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.255

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.255

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-34
0.255

View
O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.253

View
Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

MIH-UNI-e573136b-13
0.252

View
CS(=O)(=O)N1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

TAM-UNI-d1c3dd9f-8
0.252

View
CC(=O)NCCCc1cn(C)c2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc12

TAM-UNI-d1c3dd9f-11
0.252

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1

MAK-UNK-702fb7d3-13
0.252

View
O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1

DAR-DIA-caba39e3-13
0.250

View
O=C(Nc1cc2cc(C(=O)O)cnc2[nH]1)Nc1cc(O)ccc1C1CN(C(=O)CCl)Cc2ccccc21

JAN-LUN-04aedcc0-6
0.250

View
O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.250

View
O=C(Nc1ccccc1)Nc1cnccc1-c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-ae34c249-4
0.250

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-12
0.248

View
CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.247

View
O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.244

View
O=C1CCCN1C1CS(=O)(=O)CC1C1c2ccccc2C(c2ccccc2)CN1C(=O)CCl

DAV-CRI-b7083e67-1
0.243

View
CN(C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1)c1c[nH]cn1

SAL-INS-1c7a5a55-2
0.243

View
O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.242

View
O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.242

View
O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.241

View

Discussion: