Molecular Properties | |
SMILES: | COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1 |
MW: | 408.22 |
Fraction sp3: | 0.43 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 78.15 |
cLogP: | 3.59 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-04c86cea-56
0.634
MAR-TRE-b77b7921-98
0.606
MAR-TRE-04c86cea-20
0.600
MAR-TRE-04c86cea-57
0.594
MAR-TRE-04c86cea-25
0.576
MAR-TRE-f6f5f473-88
0.573
MAR-TRE-f6f5f473-82
0.568
MAR-TRE-f6f5f473-16
0.567
MAR-TRE-f6f5f473-62
0.550
MAR-TRE-f6f5f473-72
0.550
MAR-TRE-f6f5f473-50
0.545
MAR-TRE-f6f5f473-43
0.536
MAR-TRE-f6f5f473-96
0.535
MAR-TRE-f6f5f473-45
0.535
MAR-TRE-04c86cea-36
0.531
MAR-TRE-f6f5f473-26
0.525
MAR-TRE-04c86cea-89
0.524
MAR-TRE-04c86cea-63
0.515
MAR-TRE-74c6519b-16
0.515
MAR-TRE-04c86cea-9
0.515
MAR-TRE-3e4e6814-33
0.505
MAR-TRE-04c86cea-72
0.500
MAR-TRE-3e4e6814-19
0.481
MAR-TRE-74c6519b-72
0.454
MAR-TRE-b77b7921-68
0.445
MAR-TRE-d0525fbf-89
0.435
MAR-TRE-3e4e6814-1
0.433
MAR-TRE-3e4e6814-3
0.414
MAR-TRE-3e4e6814-69
0.398
MAR-TRE-9c797165-97
0.391
MAR-TRE-b77b7921-100
0.387
MAR-TRE-3e4e6814-21
0.385
MAR-TRE-f6f5f473-40
0.385
MAR-TRE-3e4e6814-36
0.383
MAR-TRE-d0525fbf-9
0.382
MAR-TRE-3e4e6814-2
0.381
MAR-TRE-4b834d9a-23
0.380
MAR-TRE-3e4e6814-76
0.380
MAR-TRE-f6f5f473-53
0.377
MAR-TRE-d0525fbf-8
0.377
MAR-TRE-d0525fbf-12
0.375
MAR-TRE-4b834d9a-87
0.373
MAR-TRE-7f7bb9f0-1
0.371
MAR-TRE-b77b7921-59
0.370
MAR-TRE-d0525fbf-37
0.369
MAR-TRE-d0525fbf-6
0.368
MAR-TRE-4b834d9a-39
0.365
MAR-TRE-7f7bb9f0-3
0.363
MAR-TRE-d0525fbf-2
0.362
MAR-TRE-d0525fbf-3
0.360
MAR-TRE-9c797165-51
0.359
MAR-TRE-d0525fbf-44
0.359
MAR-TRE-3e4e6814-75
0.349
MAR-TRE-d0525fbf-85
0.345
MAR-TRE-7f7bb9f0-73
0.345
MAR-TRE-3e4e6814-60
0.342
MAR-TRE-74c6519b-3
0.339
MAR-TRE-9c797165-25
0.339
MAR-TRE-b77b7921-93
0.336
MAR-TRE-d0525fbf-79
0.336
MAR-TRE-04c86cea-58
0.336
MAR-TRE-7f7bb9f0-78
0.333
MAR-TRE-74c6519b-77
0.333
MAR-TRE-b77b7921-16
0.333
MAR-TRE-04c86cea-33
0.331
MAR-TRE-67513f76-62
0.330
MAR-TRE-67513f76-28
0.328
MAR-TRE-d0525fbf-68
0.328
MAR-TRE-7f7bb9f0-70
0.328
MAR-TRE-f6f5f473-70
0.327
MAR-TRE-9c797165-36
0.327
MAR-TRE-74c6519b-88
0.325
MAR-TRE-d0525fbf-71
0.325
MAR-TRE-74c6519b-61
0.325
MAR-TRE-f6f5f473-54
0.325
MAR-TRE-4b834d9a-3
0.324
MAR-TRE-f6f5f473-89
0.324
MAR-TRE-3e4e6814-18
0.324
MAR-TRE-b77b7921-22
0.322
MAR-TRE-7f7bb9f0-57
0.321
MAR-TRE-d0525fbf-23
0.319
MAR-TRE-9c797165-78
0.318
MAR-TRE-74c6519b-71
0.318
MAR-TRE-b77b7921-10
0.317
MAR-TRE-67513f76-77
0.316
MAR-TRE-3e4e6814-72
0.316
MAR-TRE-f6f5f473-34
0.312
MAR-TRE-4b834d9a-84
0.312
MAR-TRE-d0525fbf-22
0.311
MAR-TRE-74c6519b-39
0.310
MAR-TRE-b77b7921-42
0.308
MAR-TRE-3e4e6814-25
0.308
MAR-TRE-04c86cea-70
0.308
MAR-TRE-67513f76-56
0.307
MAR-TRE-67513f76-23
0.306
MAR-TRE-74c6519b-75
0.306
MAR-TRE-f6f5f473-94
0.306
MAR-TRE-3e4e6814-98
0.305
MAR-TRE-74c6519b-45
0.305
MAR-TRE-74c6519b-30
0.304