Molecule Details

SEL-UNI-8426c22c-4 View Submission
CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C
Molecular Properties
SMILES:
CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C
MW: 338.411
Fraction sp3: 0.32
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 56.75
cLogP: 2.68512
Covalent Warhead: ✗
Covalent Fragment: ✔️

Filter93_acetyl_urea

Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

View
COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18

View
O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View

CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.385

View
O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.358

View
CC(C(=O)N(C)c1cnccc1C)=C1CC1

ERI-UCB-5b47150d-3
0.356

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

SAD-SAT-7d5528d9-3
0.344

View
O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)c2ccncc12

UNK-UNK-2ede4078-12
0.341

View
CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.333

View
CO[C@H](C)C(=O)N(C)c1cnccc1C

ERI-UCB-5b47150d-2
0.329

View
Cc1ccncc1N(C)C(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-5
0.325

View
CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-3
0.315

View
CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-12
0.315

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1

DAN-MCD-cb24a79d-1
0.312

View
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)N1CCN(c2ccccc2)CC1

MAR-TRE-b77b7921-69
0.309

View
Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.307

View
C=CC(=O)N(C(=O)C1=CCCc2ccc(Cl)cc21)c1cnccc1C

DAR-DIA-5ff57136-6
0.302

View
C=CC(=O)N(C(=O)C1=CCOc2ccc(Cl)cc21)c1cnccc1C

DAR-DIA-5ff57136-8
0.302

View
CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C

NIR-THE-ed286faa-1
0.302

View
CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.300

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.298

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.298

View
CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.297

View
CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.296

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

EDJ-MED-78f964c8-1
0.295

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccccc2)CC1

MAT-POS-916a2c5a-4
0.295

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.295

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.295

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

ANU-UNK-2781581f-1
0.293

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

RED-SAT-26a928c9-1
0.293

View
CC(=O)N1CCN(C(C)C(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-10
0.293

View
C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.289

View
CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.289

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.289

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F

JOH-UNI-a38a7bdd-3
0.289

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-2
0.289

View
Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-16
0.289

View
Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-14
0.288

View
Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-9b69e111-1
0.287

View
Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6
0.287

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.286

View
O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.286

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.286

View
O=C(O)CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-87309d29-1
0.283

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

ANU-UNK-2781581f-2
0.283

View
Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-4
0.281

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1

KOV-VNK-5e1a909f-43
0.280

View
CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.280

View
Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.280

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.280

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.279

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.279

View
COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-4
0.278

View
Cc1ccncc1N(C(=O)/C=C/CN(C)C)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-13
0.278

View
Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCN(c6ccccc6)CC5)nc34)n2)c1

KOV-VNK-5e1a909f-50
0.278

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.278

View
Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.278

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.277

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.277

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-7
0.277

View
Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15
0.277

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.276

View
Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-14
0.276

View
O=C1CN(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-5
0.275

View
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-4
0.275

View
Cc1ccncc1N(C)c1c(Nc2cccc(Cl)c2)c(=O)c1=O

DAR-DIA-2964957d-8
0.275

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.274

View
Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.274

View
Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.274

View
Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.274

View
O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-c7881798-3
0.273

View
O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-82e3a7c7-2
0.273

View
CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-LAS-d5538ff9-8
0.272

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.272

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.272

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.271

View
C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.271

View
Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-4
0.269

View
Cc1ccncc1NC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-5
0.269

View
Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.268

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.268

View
Cc1ccncc1N(C(=O)/C=C/C(F)(F)F)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-6
0.268

View
COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-1
0.267

View
COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-2
0.267

View
CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ccccc3c1)C2

MAT-POS-ea426761-76
0.266

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.266

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.266

View
O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.266

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.265

View
CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C

HAN-NEW-5f56c3bc-5
0.265

View
C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.265

View
Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-7
0.264

View
Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-6
0.263

View
O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.263

View
CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.263

View
Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.263

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.263

View
O=C1CN(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-11
0.262

View
CC(=O)c1ccc(N2CCN(C(=O)c3nccc4ccccc34)CC2)cc1

UNK-UNK-2ede4078-53
0.261

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.260

View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.260

View
Cc1ccncc1CC(=O)N(Cc1csc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-11
0.259

View
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.259

View

Discussion:

Contributor: Selena and Mark, University of Leeds - Thu, 26 Mar 2020 18:50:18 +0000