Molecular Properties | |
SMILES: | COc1cc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ncccc32)cc(OC)c1 |
MW: | 417.17 |
Fraction sp3: | 0.21 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 75.35 |
cLogP: | 2.98 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9798468063 |
MolPort: | MolPort-003-108-132 |
Filter82_pyridinium
MAR-TRE-d0525fbf-59
0.829
MAR-TRE-d0525fbf-46
0.806
MAR-TRE-d0525fbf-67
0.795
MAR-TRE-4b834d9a-34
0.778
MAR-TRE-7f7bb9f0-10
0.767
MAR-TRE-d0525fbf-16
0.701
MAR-TRE-d0525fbf-18
0.679
MAR-TRE-f6f5f473-86
0.628
MAR-TRE-3e4e6814-44
0.610
MAR-TRE-04c86cea-67
0.543
MAR-TRE-d0525fbf-86
0.542
MAR-TRE-3e4e6814-99
0.512
MAR-TRE-74c6519b-21
0.505
MAR-TRE-74c6519b-40
0.500
MAR-TRE-b77b7921-49
0.494
MAR-TRE-74c6519b-83
0.489
MAR-TRE-f6f5f473-11
0.484
MAR-TRE-4b834d9a-80
0.483
MAR-TRE-74c6519b-94
0.483
MAR-TRE-04c86cea-50
0.482
MAR-TRE-d0525fbf-20
0.480
MAR-TRE-f6f5f473-21
0.479
MAR-TRE-b77b7921-76
0.477
MAR-TRE-b77b7921-82
0.474
MAR-TRE-3e4e6814-11
0.474
MAR-TRE-3e4e6814-30
0.473
MAR-TRE-f6f5f473-49
0.472
MAR-TRE-4b834d9a-19
0.471
MAR-TRE-b77b7921-42
0.469
MAR-TRE-b77b7921-57
0.464
MAR-TRE-d0525fbf-25
0.464
MAR-TRE-d0525fbf-15
0.460
MAR-TRE-74c6519b-62
0.460
MAR-TRE-d0525fbf-31
0.459
MAR-TRE-b77b7921-14
0.457
MAR-TRE-3e4e6814-48
0.457
MAR-TRE-b77b7921-33
0.456
MAR-TRE-74c6519b-87
0.455
MAR-TRE-f6f5f473-13
0.455
MAR-TRE-04c86cea-37
0.454
MAR-TRE-04c86cea-61
0.452
MAR-TRE-04c86cea-26
0.440
MAR-TRE-b77b7921-60
0.436
MAR-TRE-b77b7921-62
0.435
MAR-TRE-b77b7921-45
0.434
MAR-TRE-04c86cea-15
0.434
MAR-TRE-9c797165-19
0.430
MAR-TRE-04c86cea-66
0.430
MAR-TRE-3e4e6814-29
0.429
MAR-TRE-f6f5f473-48
0.425
MAR-TRE-74c6519b-33
0.424
MAR-TRE-b77b7921-79
0.424
MAR-TRE-04c86cea-98
0.424
MAR-TRE-74c6519b-28
0.423
MAR-TRE-74c6519b-37
0.420
MAR-TRE-b77b7921-51
0.419
MAR-TRE-b77b7921-32
0.419
MAR-TRE-b77b7921-50
0.417
MAR-TRE-b77b7921-24
0.416
MAR-TRE-b77b7921-36
0.415
MAR-TRE-b77b7921-12
0.410
MAR-TRE-04c86cea-3
0.410
MAR-TRE-b77b7921-64
0.410
MAR-TRE-b77b7921-41
0.404
MAR-TRE-d0525fbf-17
0.404
MAR-TRE-3e4e6814-32
0.404
MAR-TRE-b77b7921-21
0.402
MAR-TRE-04c86cea-18
0.400
MAR-TRE-04c86cea-59
0.400
MAR-TRE-3e4e6814-77
0.400
MAR-TRE-74c6519b-74
0.398
MAR-TRE-d0525fbf-56
0.392
MAR-TRE-b77b7921-31
0.392
MAR-TRE-b77b7921-37
0.392
MAR-TRE-d0525fbf-73
0.389
MAR-TRE-d0525fbf-42
0.388
MAR-TRE-74c6519b-22
0.387
MAR-TRE-74c6519b-31
0.386
MAR-TRE-74c6519b-15
0.382
MAR-TRE-d0525fbf-27
0.382
MAR-TRE-d0525fbf-60
0.382
MAR-TRE-f6f5f473-7
0.381
MAR-TRE-4b834d9a-81
0.381
MAR-TRE-d0525fbf-47
0.380
MAR-TRE-f6f5f473-57
0.377
MAR-TRE-04c86cea-2
0.376
MAR-TRE-04c86cea-30
0.376
MAR-TRE-d0525fbf-58
0.376
MAR-TRE-f6f5f473-3
0.375
MAR-TRE-7f7bb9f0-52
0.374
MAR-TRE-d0525fbf-19
0.374
MAR-TRE-7f7bb9f0-24
0.373
MAR-TRE-d0525fbf-48
0.373
MAR-TRE-d0525fbf-1
0.373
MAR-TRE-f6f5f473-64
0.373
MAR-TRE-4b834d9a-41
0.373
MAR-TRE-74c6519b-32
0.373
MAR-TRE-b77b7921-86
0.372
MAR-TRE-f6f5f473-32
0.370
MAR-TRE-7f7bb9f0-77
0.370