Molecule Details

AAR-UNI-c25c2f1e-79 View Submission
O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1
Molecular Properties
SMILES:
O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1
MW: 329.15
Fraction sp3: 0.22
HBA: 2
HBD: 3
Rotatable Bonds: 7
TPSA: 70.23
cLogP: 3.16
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

Unbranched chain

CNC(=O)c1ccc(NC(=O)NCCCNc2ccccc2)cc1

AAR-UNI-c25c2f1e-97
0.486

View
O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.485

View
O=C(NCCCNC(=O)Nc1ccccc1)NCc1ccccc1Cl

AAR-UNI-c25c2f1e-16
0.423

View
CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.423

View
O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.405

View
O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.375

View
O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.373

View
CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.360

View
O=C(CNC(=O)NCCNC(=O)c1cccc(F)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-39
0.358

View
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.355

View
O=C(Nc1ccccc1)NS(=O)(=O)c1c(F)cccc1F

WAR-XCH-79d12f6e-3
0.353

View
CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.344

View
O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.339

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.338

View
O=C(Nc1ccccc1)Nc1cncc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-3
0.337

View
O=C(NCCc1cncc(Nc2ccccc2Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-6f418dc2-1
0.333

View
O=C(Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1)Nc1cccnc1

MAK-UNK-37f1d6fa-7
0.330

View
O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.329

View
O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.329

View
O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1

MAT-POS-b5746674-112
0.326

View
O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.324

View
O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)nc1

MAK-UNK-37f1d6fa-2
0.323

View
O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.322

View
O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.321

View
CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.320

View
CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-2b40d25a-1
0.318

View
O=C(Nc1ccccc1)Nc1c(F)ncc2nccnc12

SID-ELM-b654bfa2-7
0.316

View
CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.316

View
O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.315

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-17
0.312

View
O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7
0.312

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.310

View
O=C(CCCNC(=O)c1ccccc1)Nc1cccc(N2CCCC2)c1

AAR-UNI-c25c2f1e-87
0.307

View
Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.307

View
O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1

WIL-UNI-1faa9b10-56
0.305

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.304

View
O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.300

View
O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12

NIC-UNI-0cb6411b-1
0.300

View
O=C(Nc1ccccc1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-5
0.300

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.299

View
O=C(Nc1ccccc1)Nc1cnccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-4
0.297

View
O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-4
0.296

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-18
0.296

View
O=C(Nc1ccccc1)Nc1c(F)ncc2ncncc12

SID-ELM-b654bfa2-22
0.293

View
O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(F)cc1

GAB-FAC-880f6604-1
0.292

View
CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.291

View
O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F

WIL-UNI-5578df48-12
0.291

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.290

View
O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.289

View
CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.288

View
O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.287

View
O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.287

View
O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.287

View
CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10
0.286

View
O=C(CCCNC(=O)c1cncnc1)Nc1ccc(Cl)cc1

MAR-TRE-e82e6c98-50
0.284

View
O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.282

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.282

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.282

View
O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.282

View
Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.282

View
CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.278

View
O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.276

View
O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.276

View
O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2

SAD-SAT-cefd50cc-5
0.276

View
CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.275

View
O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.274

View
O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.273

View
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.273

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.270

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.270

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.270

View
O=C(NCCCc1ccccc1)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1

MAR-TRE-f6f5f473-1
0.270

View
CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.269

View
CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.269

View
CNCc1cc(-c2ccccc2F)n(CCCNC(=O)c2ccccc2)c1

MAK-UNK-0955449e-25
0.269

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.269

View
O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.269

View
CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.268

View
CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.268

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-15
0.268

View
O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.268

View
Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.267

View
O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1
0.266

View
O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
0.266

View
O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.266

View
O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
0.266

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.265

View
Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.265

View
O=C(NCCCCNC(=O)N1CCc2ccccc2C1)c1cccc(F)c1

AAR-UNI-c25c2f1e-6
0.264

View
Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.263

View
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.263

View
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.263

View
CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-7
0.263

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

AHN-SAT-de2502ba-7
0.260

View
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.260

View
C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.260

View
Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.260

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.260

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.260

View
O=C(Nc1cccnc1)Nc1cccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-6
0.260

View

Discussion:

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