Molecular Properties | |
SMILES: | COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC |
MW: | 301.14 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 86.47 |
cLogP: | 2.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3014541639 |
MolPort: | MolPort-023-013-174 |
aniline
MAR-TRE-3e4e6814-39
0.667
MAR-TRE-74c6519b-82
0.615
MAR-TRE-74c6519b-67
0.615
MAR-TRE-3e4e6814-87
0.612
MAR-TRE-4b834d9a-58
0.523
MAR-TRE-4b834d9a-78
0.486
MAR-TRE-4b834d9a-89
0.459
MAR-TRE-67513f76-44
0.459
MAR-TRE-7f7bb9f0-99
0.455
MAR-TRE-9c797165-70
0.444
MAR-TRE-67513f76-99
0.419
MAR-TRE-67513f76-14
0.416
MAR-TRE-3e4e6814-50
0.416
MAR-TRE-f6f5f473-73
0.415
MAR-TRE-9c797165-2
0.397
MAR-TRE-f6f5f473-69
0.388
MAR-TRE-7f7bb9f0-45
0.388
MAR-TRE-7f7bb9f0-14
0.386
MAR-TRE-67513f76-47
0.385
MAR-TRE-74c6519b-12
0.382
MAR-TRE-d0525fbf-82
0.381
MAR-TRE-04c86cea-38
0.375
MAR-TRE-7f7bb9f0-20
0.372
MAR-TRE-f6f5f473-91
0.360
MAR-TRE-d0525fbf-30
0.356
MAR-TRE-2fd8122f-74
0.354
MAR-TRE-3e4e6814-9
0.353
MAR-TRE-74c6519b-52
0.349
MAR-TRE-74c6519b-53
0.349
MAR-TRE-3e4e6814-58
0.349
MAR-TRE-7f7bb9f0-21
0.345
MAR-TRE-b77b7921-63
0.341
MAR-TRE-7f7bb9f0-63
0.337
MAR-TRE-f6f5f473-14
0.337
MAR-TRE-e86a56b5-91
0.333
MAR-TRE-9c797165-33
0.333
CHA-MCP-85291e1d-4
0.333
MAR-TRE-67513f76-3
0.333
MAR-TRE-74c6519b-29
0.333
MAR-TRE-04c86cea-44
0.330
MAR-TRE-f6f5f473-77
0.330
MAR-TRE-74c6519b-50
0.330
MAR-TRE-3e4e6814-96
0.329
MAR-TRE-67513f76-75
0.329
MAR-TRE-9c797165-4
0.325
MAR-TRE-04c86cea-62
0.323
MAR-TRE-b77b7921-72
0.323
MAR-TRE-f6f5f473-90
0.322
MAR-TRE-f6f5f473-56
0.321
MAR-TRE-3724962b-28
0.321
MAR-TRE-7f7bb9f0-67
0.318
MAR-TRE-7f7bb9f0-47
0.318
MAR-TRE-7f7bb9f0-86
0.317
MAR-TRE-b77b7921-18
0.317
MAR-TRE-4b834d9a-98
0.316
MAR-TRE-9c797165-77
0.312
MAR-TRE-f6f5f473-97
0.310
MAR-TRE-8190bb11-49
0.310
MAR-TRE-9c797165-44
0.308
MAR-TRE-d0525fbf-24
0.307
MAR-TRE-74c6519b-45
0.307
MAR-TRE-f6f5f473-39
0.307
MAR-TRE-67513f76-24
0.307
KEI-TRE-d5e2018a-66
0.304
MAR-TRE-4b834d9a-68
0.304
MAR-TRE-f6f5f473-28
0.301
MAR-TRE-9c797165-84
0.301
MAR-TRE-67513f76-35
0.301
MAR-TRE-04c86cea-78
0.300
MAR-TRE-9c797165-95
0.299
MAR-TRE-d0525fbf-70
0.298
MAR-TRE-f6f5f473-9
0.293
MAR-TRE-2fd8122f-100
0.293
MAR-TRE-f5c2d31c-97
0.291
MAR-TRE-3e4e6814-24
0.290
KEI-TRE-d5e2018a-18
0.290
LIL-FNM-e1865f24-1
0.289
MAR-TRE-f6f5f473-74
0.289
MAR-TRE-b77b7921-48
0.288
MAR-TRE-36bf7dba-44
0.287
MAR-TRE-74c6519b-48
0.287
MAR-TRE-d0525fbf-99
0.287
MAR-TRE-1c920f6f-59
0.284
MAR-TRE-b77b7921-15
0.283
MAR-TRE-67513f76-31
0.283
MAR-TRE-67513f76-48
0.283
MAR-TRE-7f7bb9f0-11
0.281
KEI-TRE-d5e2018a-33
0.277
MAR-TRE-3e4e6814-22
0.276
MAR-TRE-b77b7921-9
0.276
KEI-TRE-d5e2018a-39
0.275
BEN-DND-93268d01-5
0.274
MAR-TRE-4b834d9a-65
0.274
MAR-TRE-74c6519b-24
0.274
KEI-TRE-d5e2018a-87
0.273
MAR-TRE-d3c2bf0e-69
0.273
MAR-TRE-74c6519b-85
0.272
KEI-TRE-d5e2018a-75
0.270
MAR-TRE-04c86cea-34
0.268
MAR-TRE-3e4e6814-31
0.266