Molecule Details

JOH-IMS-d6628593-4 View Submission
CC(C)c1ccncc1NC(=O)[C@H](C)CNCCCO
Molecular Properties
SMILES:
CC(C)c1ccncc1NC(=O)[C@H](C)CNCCCO
MW: 279.19
Fraction sp3: 0.6
HBA: 4
HBD: 3
Rotatable Bonds: 8
TPSA: 74.25
cLogP: 1.75
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

Unbranched chain

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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C[C@H](CNCCCO)C(=O)Nc1cnccc1OC(F)F

JOH-IMS-d6628593-5
0.592

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.421

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CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-5
0.337

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.333

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.324

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CC(CNCCCO)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-c749d764-6
0.320

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CC(CNCCCO)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-1
0.320

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CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.318

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Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.316

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CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.312

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.310

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.310

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.310

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.310

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.308

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CC(=O)Nc1cnccc1C(c1ccsc1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-18
0.307

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.304

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.303

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.301

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.297

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.297

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Cc1ccncc1NC(=O)C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-19
0.297

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.295

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CC(CNCCCO)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAK-UNK-ffc90da7-6
0.294

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Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.293

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Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.293

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Cc1ccc(C(=O)Nc2cnccc2SCCCO)o1

MAR-TRE-74c6519b-76
0.291

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.288

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

BEN-DND-6de5dfa0-10
0.287

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Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.287

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.286

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CC(CNCCCO)CC(=O)N1CCN(C)CC1

MAK-UNK-b1917cc8-1
0.286

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CC(CNCCCO)N(Cc1ccsc1)C(=O)Cc1cncc2ccccc12

MAK-UNK-b7886382-1
0.284

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CC(=O)Nc1cnccc1C(C)NCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-18
0.283

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.282

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.282

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.282

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.282

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Cc1cc(C(=O)Nc2cnccc2SCCCO)c(C)o1

MAR-TRE-3e4e6814-78
0.281

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Cc1ccncc1NC(=O)c1c(Cl)cccc1C(C)C(=O)Nc1cnccc1C

MAK-UNK-f203cb68-14
0.281

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Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.280

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Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1

TRY-UNI-2eddb1ff-3
0.280

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.280

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Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.280

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.278

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.278

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.278

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.278

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Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1

JOH-IMS-cc7b4c67-2
0.278

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.277

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.277

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.276

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.276

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.276

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.275

View
Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.274

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.274

View
Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.274

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.274

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Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-18
0.274

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CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.274

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.273

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.273

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.273

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COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.273

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

EDJ-MED-3c65e9ce-3
0.273

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CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1

JAN-GHE-83b26c96-3
0.272

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.272

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.272

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.272

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

BEN-DND-93268d01-8
0.272

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

EDJ-MED-3c65e9ce-1
0.272

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.271

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Cc1ccncc1C(NC(=O)NCCCN(C)C)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-6
0.270

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Cc1ccncc1NC(=O)c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-16
0.270

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CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.270

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.269

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Cc1ccncc1NC(=O)CC1(CO)CC1

MAT-POS-590ac91e-6
0.269

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

NAU-LAT-3f5f3993-10
0.269

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.268

View
O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.268

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Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.268

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Cc1ccncc1NC(=O)Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-4
0.268

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-13
0.268

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Cc1ccncc1C(NC(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-1e397c67-1
0.268

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COc1cccc(C(O)C(=O)Nc2cnccc2C)c1

BAR-COM-0f94fc3d-19
0.267

View
Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-71
0.267

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.264

View
CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.264

View
Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.264

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.263

View
CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.263

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.263

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.263

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.263

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.263

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Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.262

View
COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.262

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.261

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Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.261

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Discussion:

Contributor: John Thurmond, IMSA - Sat, 30 Jan 2021 23:23:53 +0000