Molecule Details

COc1cc(C(=O)NCCc2nc(C)cc(=O)[nH]2)ccn1
Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc(C(=O)NCCc2nc(C)cc(=O)[nH]2)ccn1
MW: 288.12
Fraction sp3: 0.29
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 96.97
cLogP: 0.45
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-4891691844
MolPort: MolPort-044-697-485

COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.605

View
Cc1cc(=O)[nH]c(CCNC(=O)c2ccc3nccn3c2)n1

MAR-TRE-c8530538-70
0.536

View
CCNC(=O)c1ccnc(NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-24
0.531

View
Cc1cc(=O)[nH]c(CCNC(=O)c2cccnc2O)n1

MAR-TRE-c8530538-45
0.526

View
CNc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-53
0.506

View
CSc1ncccc1C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-39
0.500

View
Cc1ccn2c(F)c(C(=O)NCCc3nc(C)cc(=O)[nH]3)nc2c1

MAR-TRE-c8530538-87
0.471

View
Cc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-83
0.471

View
Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.470

View
Cc1ccc2nc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c(F)n2c1

MAR-TRE-c8530538-67
0.466

View
Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2ccccn2)n1

MAR-TRE-c8530538-79
0.448

View
CCc1ccc2nc(C)cc(C(=O)NCCc3nc(C)cc(=O)[nH]3)c2c1

MAR-TRE-c8530538-84
0.443

View
Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.435

View
CCC(c1cccnc1)N(C)C(=O)NCCc1nc(C)cc(=O)[nH]1

MAR-TRE-c8530538-65
0.413

View
Cc1cc(=O)[nH]c(CCNC(=O)Cc2cnc3c(C)cccn23)n1

MAR-TRE-c8530538-29
0.413

View
Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.411

View
Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.388

View
Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1

MAR-TRE-c8530538-14
0.352

View
COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.337

View
CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccnc(OC)c1

MAT-POS-ea426761-60
0.315

View
COc1ccccc1Cc1nc(CNC(=O)c2cncc(C)c2)cc(=O)[nH]1

MAR-TRE-c8530538-28
0.298

View
COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.292

View
O=C(NCCc1nc2cc(F)ccc2[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-37
0.287

View
CCOc1ncccc1C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-97
0.272

View
COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.272

View
Cc1cc(NCc2nc(C)cc(=O)[nH]2)nc(-c2cccnc2)n1

MAR-TRE-c8530538-44
0.268

View
COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1

MAR-TRE-b77b7921-18
0.266

View
COc1ccc(Cl)cc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-b89db3f2-4
0.266

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-32
0.262

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAT-POS-916a2c5a-2
0.260

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2ccc(Cl)cc12

MAT-POS-590ac91e-42
0.260

View
Cc1sc2nc(CCNC(=O)CNc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-80
0.260

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OC)c12

EDJ-MED-6af13d92-3
0.257

View
Cc1sc2nc(CCNC(=O)CSc3ccccn3)[nH]c(=O)c2c1C

MAR-TRE-c8530538-58
0.255

View
COc1cc(Br)cc(CCNC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-16
0.250

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(C)c12

EDJ-MED-6af13d92-1
0.250

View
COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.250

View
Cc1cc(=O)[nH]c(CN2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1

JAR-KUA-8c13982c-13
0.250

View
COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.248

View
Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.247

View
Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-39
0.247

View
CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.242

View
CCc1nc(C)c(CC(=O)NCCc2ccncc2)c(=O)[nH]1

MAR-TRE-c8530538-90
0.242

View
Cc1ncc(C(=O)NCCNc2ccncc2C)c(=O)[nH]1

MAR-TRE-c8530538-43
0.242

View
CC(Sc1ccccn1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1

MAR-TRE-c8530538-50
0.240

View
COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.240

View
Cc1cnc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-4f781e27-81
0.240

View
COCCn1cc(CCNC(=O)c2cccc(Cl)c2)c2cccnc21

MAR-TRE-3159af1a-25
0.239

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(F)c12

EDJ-MED-6af13d92-2
0.238

View
CCNC(=O)c1ccc(NCCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-16
0.238

View
Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.236

View
COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.234

View
COc1c(Cl)cccc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-3fc1724e-1
0.234

View
COCCn1cc(CCNC(=O)c2cc(F)cc(F)c2)c2cccnc21

MAR-TRE-3159af1a-3
0.234

View
COc1ccc(Cl)cc1OCCNC(=O)c1cc(=O)[nH]c2ccccc12

ALP-POS-05819dc4-1
0.234

View
COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.233

View
COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27
0.231

View
Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.230

View
Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.229

View
Cc1ccc(C(=O)N(CC2CCCCC2)c2nc3c(C)ccnc3[nH]2)cc1

WAR-XCH-bdd24732-13
0.229

View
Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.228

View
COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.228

View
COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.227

View
COCCn1cc(CCNC(=O)c2cncc(Br)c2)c2cccnc21

MAR-TRE-3159af1a-38
0.227

View
O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.227

View
O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.226

View
COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.225

View
Cc1ccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)cc1

MAR-TRE-f6f5f473-42
0.224

View
O=C(NCCOc1cccc2c1OCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-2
0.224

View
Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.223

View
COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.222

View
COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-40
0.222

View
O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.221

View
COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4
0.221

View
COc1cc(OC)c2cc(CCCNC(=O)c3cncnc3)[nH]c2c1

MAR-TRE-be9ff7d2-5
0.221

View
Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.220

View
O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-8c7d23dc-3
0.220

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

MAT-POS-b5746674-112
0.220

View
O=C(NCCOc1cccc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-16
0.219

View
Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F

MAR-TRE-4f781e27-82
0.218

View
Cc1ncc(C2(Cc3nc4c(C)ccnc4[nH]3)CCCCC2)s1

WAR-XCH-b0339bbe-2
0.218

View
O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1

MAR-TRE-92684b97-53
0.216

View
COc1ccccc1OCCNC(=O)c1cc(O)cc2ccccc12

DAR-DIA-8e329c92-3
0.216

View
COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.216

View
O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.216

View
COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.215

View
COc1ccccc1OCC(CC(C)C)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-6
0.215

View
O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)c1ccc2c(c1)C(=O)NC2=O

COM-UCB-1ef4e90e-4
0.214

View
Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1

COM-UCB-1ef4e90e-21
0.214

View
COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.214

View
COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.213

View
COc1ccccc1OCCNC(=O)c1c(C#N)c(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-25
0.213

View
O=C(NCCOc1cccc2c1CCCC2)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-1
0.212

View
NS(=O)(=O)c1ccc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2c1CCCC2

DAR-DIA-8e329c92-12
0.212

View
O=C1CCC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-18
0.212

View
O=C(NCCOc1cc(Cl)cc(Oc2cccnc2)c1)c1cc(=O)[nH]c2ccccc12

ERI-UCB-ce40166b-20
0.212

View
COc1ccccc1OCC(C)NC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-41
0.211

View
CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.211

View
O=C1CC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-13
0.211

View
CC1(C)Cc2cccc(OCCNC(=O)c3cc(=O)[nH]c4cc(F)ccc34)c2O1

MAT-POS-590ac91e-46
0.210

View

Discussion: