Molecule Details

AAR-UNI-c25c2f1e-61 View Submission
CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1
Molecular Properties
SMILES:
CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1
MW: 366.21
Fraction sp3: 0.38
HBA: 4
HBD: 2
Rotatable Bonds: 7
TPSA: 74.33
cLogP: 2.71
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.500

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.493

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.487

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.481

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.481

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.481

View
CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.468

View
NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.468

View
NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.468

View
O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.463

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.463

View
N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.444

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.424

View
O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.409

View
O=C(CCl)Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-1e8f9e3c-4
0.406

View
O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.398

View
COC(=O)c1cccc(NS(=O)(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-2
0.394

View
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.392

View
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-1
0.389

View
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-6
0.389

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-3
0.388

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.383

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COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.382

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COC(=O)c1cccc(NS(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-3
0.379

View
CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.378

View
CN(c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1)S(C)(=O)=O

MAK-UNK-1e8f9e3c-2
0.378

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.376

View
CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1

BAR-COM-0f94fc3d-53
0.370

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CS(=O)(=O)Nc1cccc(C(=O)OC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-5
0.366

View
N#CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-32
0.364

View
CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.361

View
N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.360

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CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.357

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.357

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.357

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.357

View
CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.356

View
CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.352

View
O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1

BAR-COM-4e090d3a-60
0.351

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.347

View
CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.345

View
O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.343

View
CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.341

View
CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.341

View
CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.341

View
CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.341

View
CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.340

View
CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.337

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.337

View
CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.337

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.337

View
CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.337

View
O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.333

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CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.333

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.333

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COC(C)C(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-31
0.330

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COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.330

View
CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-12
0.327

View
CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-7
0.327

View
CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.326

View
CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.326

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.314

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.314

View
C[C@H](CNC(=O)c1cccc(N2CCCC2=O)c1)CN(C)c1ccccc1

AAR-UNI-c25c2f1e-103
0.308

View
COC(C)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-32
0.308

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.307

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O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-57
0.306

View
COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.303

View
N#CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-23
0.302

View
CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-7a704a63-5
0.299

View
CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.299

View
CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.299

View
CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-10
0.299

View
CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.299

View
O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-21
0.297

View
CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.295

View
CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.292

View
C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.282

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1

ALP-POS-95f71980-10
0.281

View
CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.281

View
CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.281

View
Cc1cc(F)nc(F)c1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-1
0.280

View
CC(=O)N1C(c2cccc(N3CCCC3=O)c2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-7
0.280

View
C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.280

View
O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1

DAV-CRI-8c8dd668-1
0.279

View
CC(=O)N1CCN(C(O)c2cccs2)CC1c1cccc(N2CCCC2=O)c1

DOU-UNK-b5326f8f-9
0.279

View
O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.278

View
N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.276

View
Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.275

View
C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.275

View
Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.273

View
CC(=O)Nc1cccc(N2C=CCC2=O)c1

MAK-UNK-7a704a63-1
0.273

View
O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.273

View
O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-1ef4e90e-23
0.272

View
COc1ccc(NC(C)=O)cc1N1CCCC1=O

MAK-UNK-7a704a63-22
0.272

View
CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-c8c8f7e2-9
0.267

View
CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-7a704a63-4
0.267

View
Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.263

View
COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.261

View
COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.261

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Discussion:

Contributor: Aaron Frank, University of Michigan - Thu, 19 Aug 2021 16:50:34 +0000