Molecular Properties | |
SMILES: | COc1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc(OC)c1 |
MW: | 417.17 |
Fraction sp3: | 0.21 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 7 |
TPSA: | 75.35 |
cLogP: | 2.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3924157821 |
MolPort: | MolPort-003-108-233 |
Filter82_pyridinium
MAR-TRE-4b834d9a-34
0.733
MAR-TRE-d0525fbf-59
0.625
MAR-TRE-d0525fbf-18
0.622
MAR-TRE-d0525fbf-16
0.622
MAR-TRE-7f7bb9f0-10
0.617
MAR-TRE-d0525fbf-46
0.610
MAR-TRE-3e4e6814-42
0.610
MAR-TRE-d0525fbf-67
0.602
MAR-TRE-74c6519b-89
0.596
MAR-TRE-3e4e6814-98
0.571
MAR-TRE-b77b7921-65
0.552
MAR-TRE-74c6519b-65
0.540
MAR-TRE-04c86cea-15
0.532
MAR-TRE-b77b7921-24
0.510
MAR-TRE-b77b7921-21
0.510
MAR-TRE-04c86cea-18
0.495
MAR-TRE-b77b7921-31
0.485
MAR-TRE-3e4e6814-99
0.482
MAR-TRE-04c86cea-50
0.471
MAR-TRE-4b834d9a-98
0.447
MAR-TRE-3e4e6814-30
0.433
MAR-TRE-b77b7921-60
0.427
MAR-TRE-04c86cea-61
0.427
MAR-TRE-b77b7921-82
0.420
MAR-TRE-f6f5f473-7
0.417
MAR-TRE-d0525fbf-24
0.416
MAR-TRE-74c6519b-83
0.415
MAR-TRE-f6f5f473-49
0.415
MAR-TRE-d0525fbf-86
0.413
MAR-TRE-f6f5f473-48
0.404
MAR-TRE-f6f5f473-86
0.402
MAR-TRE-04c86cea-26
0.400
MAR-TRE-b77b7921-62
0.396
MAR-TRE-b77b7921-51
0.396
MAR-TRE-74c6519b-94
0.394
MAR-TRE-4b834d9a-80
0.394
MAR-TRE-b77b7921-42
0.390
MAR-TRE-b77b7921-25
0.388
MAR-TRE-b77b7921-49
0.387
MAR-TRE-b77b7921-76
0.387
MAR-TRE-b77b7921-33
0.385
MAR-TRE-b77b7921-57
0.385
MAR-TRE-f6f5f473-11
0.384
MAR-TRE-04c86cea-30
0.382
MAR-TRE-b77b7921-32
0.381
MAR-TRE-b77b7921-41
0.381
MAR-TRE-4b834d9a-41
0.379
MAR-TRE-3e4e6814-77
0.378
MAR-TRE-4b834d9a-72
0.376
MAR-TRE-04c86cea-37
0.375
MAR-TRE-d0525fbf-20
0.374
MAR-TRE-04c86cea-67
0.371
MAR-TRE-d0525fbf-25
0.371
MAR-TRE-74c6519b-62
0.370
MAR-TRE-d0525fbf-15
0.370
MAR-TRE-f6f5f473-21
0.369
MAR-TRE-d0525fbf-31
0.368
MAR-TRE-f6f5f473-18
0.364
MAR-TRE-4b834d9a-52
0.363
MAR-TRE-4b834d9a-50
0.363
MAR-TRE-04c86cea-98
0.362
MAR-TRE-4b834d9a-81
0.360
MAR-TRE-b77b7921-46
0.359
MAR-TRE-04c86cea-2
0.356
MAR-TRE-04c86cea-92
0.356
MAR-TRE-74c6519b-87
0.355
MAR-TRE-4b834d9a-19
0.354
MAR-TRE-b77b7921-50
0.353
MAR-TRE-04c86cea-23
0.352
MAR-TRE-d0525fbf-73
0.351
MAR-TRE-b77b7921-86
0.351
MAR-TRE-b77b7921-14
0.350
MAR-TRE-b77b7921-1
0.350
MAR-TRE-b77b7921-12
0.349
MAR-TRE-b77b7921-64
0.349
MAR-TRE-b77b7921-79
0.349
MAR-TRE-b77b7921-37
0.346
MAR-TRE-9c797165-19
0.344
MAR-TRE-3e4e6814-32
0.343
MAR-TRE-4b834d9a-28
0.343
MAR-TRE-74c6519b-32
0.340
MAR-TRE-f6f5f473-13
0.339
MAR-TRE-d0525fbf-47
0.333
MAR-TRE-b77b7921-58
0.333
MAR-TRE-b77b7921-56
0.330
MAR-TRE-d0525fbf-42
0.330
MAR-TRE-f6f5f473-10
0.330
MAR-TRE-d0525fbf-34
0.330
MAR-TRE-74c6519b-80
0.327
MAR-TRE-f6f5f473-32
0.327
MAR-TRE-3e4e6814-29
0.327
MAR-TRE-74c6519b-31
0.327
MAR-TRE-04c86cea-59
0.327
MAR-TRE-74c6519b-33
0.324
MAR-TRE-3e4e6814-48
0.324
MAR-TRE-74c6519b-74
0.324
MAR-TRE-b77b7921-13
0.324
MAR-TRE-b77b7921-36
0.324
MAR-TRE-f6f5f473-5
0.321
MAR-TRE-74c6519b-37
0.321