Molecular Properties | |
SMILES: | COc1cc(Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)cc(OC)c1 |
MW: | 404.15 |
Fraction sp3: | 0.18 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 88.24 |
cLogP: | 2.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4824152171 |
MolPort: | MolPort-003-122-200 |
Filter82_pyridinium
MAR-TRE-4b834d9a-34
0.720
MAR-TRE-7f7bb9f0-10
0.711
MAR-TRE-d0525fbf-59
0.697
MAR-TRE-74c6519b-83
0.692
MAR-TRE-f6f5f473-86
0.684
MAR-TRE-3e4e6814-42
0.679
MAR-TRE-d0525fbf-46
0.679
MAR-TRE-d0525fbf-67
0.671
MAR-TRE-f6f5f473-49
0.671
MAR-TRE-d0525fbf-16
0.671
MAR-TRE-b77b7921-76
0.662
MAR-TRE-b77b7921-51
0.642
MAR-TRE-b77b7921-62
0.642
MAR-TRE-3e4e6814-44
0.622
MAR-TRE-3e4e6814-77
0.595
MAR-TRE-b77b7921-86
0.585
MAR-TRE-d0525fbf-34
0.570
MAR-TRE-74c6519b-38
0.552
MAR-TRE-f6f5f473-10
0.545
MAR-TRE-f6f5f473-19
0.528
MAR-TRE-f6f5f473-38
0.511
MAR-TRE-04c86cea-43
0.505
MAR-TRE-b77b7921-1
0.500
MAR-TRE-b77b7921-58
0.500
MAR-TRE-04c86cea-42
0.495
MAR-TRE-04c86cea-3
0.495
MAR-TRE-3e4e6814-99
0.488
MAR-TRE-04c86cea-99
0.485
MAR-TRE-04c86cea-22
0.484
MAR-TRE-d0525fbf-86
0.483
MAR-TRE-04c86cea-24
0.480
MAR-TRE-74c6519b-1
0.479
MAR-TRE-d0525fbf-62
0.479
MAR-TRE-d0525fbf-76
0.479
MAR-TRE-04c86cea-10
0.479
MAR-TRE-74c6519b-43
0.475
MAR-TRE-3e4e6814-15
0.474
MAR-TRE-3e4e6814-40
0.474
MAR-TRE-74c6519b-34
0.470
MAR-TRE-3e4e6814-46
0.465
MAR-TRE-74c6519b-4
0.464
MAR-TRE-74c6519b-94
0.461
MAR-TRE-d0525fbf-49
0.460
MAR-TRE-04c86cea-50
0.459
MAR-TRE-4b834d9a-80
0.444
MAR-TRE-04c86cea-26
0.435
MAR-TRE-3e4e6814-30
0.423
MAR-TRE-b77b7921-49
0.422
MAR-TRE-b77b7921-33
0.419
MAR-TRE-04c86cea-61
0.417
MAR-TRE-04c86cea-15
0.416
MAR-TRE-b77b7921-82
0.410
MAR-TRE-04c86cea-18
0.410
MAR-TRE-b77b7921-42
0.408
MAR-TRE-04c86cea-37
0.406
MAR-TRE-04c86cea-98
0.406
MAR-TRE-b77b7921-60
0.404
MAR-TRE-d0525fbf-20
0.404
MAR-TRE-f6f5f473-11
0.402
MAR-TRE-04c86cea-67
0.402
MAR-TRE-b77b7921-32
0.400
MAR-TRE-b77b7921-41
0.400
MAR-TRE-b77b7921-24
0.398
MAR-TRE-b77b7921-21
0.398
MAR-TRE-b77b7921-50
0.398
MAR-TRE-b77b7921-14
0.394
MAR-TRE-9c797165-19
0.393
MAR-TRE-4b834d9a-44
0.393
MAR-TRE-d0525fbf-25
0.388
MAR-TRE-b77b7921-57
0.388
MAR-TRE-b77b7921-31
0.388
MAR-TRE-4b834d9a-19
0.387
MAR-TRE-74c6519b-62
0.387
MAR-TRE-d0525fbf-15
0.387
MAR-TRE-d0525fbf-31
0.385
MAR-TRE-74c6519b-87
0.383
MAR-TRE-f6f5f473-48
0.382
MAR-TRE-b77b7921-12
0.379
MAR-TRE-b77b7921-64
0.379
MAR-TRE-b77b7921-79
0.379
MAR-TRE-b77b7921-37
0.375
MAR-TRE-3e4e6814-32
0.373
MAR-TRE-d0525fbf-73
0.370
MAR-TRE-3e4e6814-29
0.369
MAR-TRE-74c6519b-32
0.369
MAR-TRE-f6f5f473-13
0.368
MAR-TRE-b77b7921-36
0.367
MAR-TRE-3e4e6814-48
0.366
MAR-TRE-4b834d9a-81
0.364
MAR-TRE-4b834d9a-98
0.364
MAR-TRE-74c6519b-28
0.363
MAR-TRE-d0525fbf-47
0.363
MAR-TRE-f6f5f473-5
0.362
MAR-TRE-f6f5f473-3
0.358
MAR-TRE-74c6519b-31
0.356
MAR-TRE-04c86cea-23
0.356
MAR-TRE-74c6519b-89
0.356
MAR-TRE-f6f5f473-64
0.356
MAR-TRE-f6f5f473-60
0.355
MAR-TRE-f6f5f473-32
0.355