Molecular Properties | |
SMILES: | COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NC(C)(C)C)c2=O)cc1OC |
MW: | 440.21 |
Fraction sp3: | 0.39 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 104.45 |
cLogP: | 1.73 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5384420451 |
MolPort: | MolPort-003-592-285 |
Filter82_pyridinium
MAR-TRE-4b834d9a-98
0.768
MAR-TRE-04c86cea-15
0.611
MAR-TRE-04c86cea-18
0.606
MAR-TRE-b77b7921-21
0.604
MAR-TRE-b77b7921-31
0.594
MAR-TRE-b77b7921-24
0.588
MAR-TRE-74c6519b-65
0.505
MAR-TRE-3e4e6814-98
0.505
MAR-TRE-d0525fbf-13
0.505
MAR-TRE-b77b7921-65
0.491
MAR-TRE-3e4e6814-24
0.458
MAR-TRE-74c6519b-62
0.427
MAR-TRE-4b834d9a-19
0.418
MAR-TRE-b77b7921-57
0.417
MAR-TRE-3e4e6814-44
0.416
MAR-TRE-3e4e6814-32
0.415
MAR-TRE-d0525fbf-15
0.414
MAR-TRE-74c6519b-89
0.411
MAR-TRE-b77b7921-82
0.411
MAR-TRE-b77b7921-42
0.409
MAR-TRE-74c6519b-33
0.407
MAR-TRE-d0525fbf-20
0.405
MAR-TRE-d0525fbf-25
0.404
MAR-TRE-04c86cea-67
0.404
MAR-TRE-d0525fbf-58
0.402
MAR-TRE-d0525fbf-31
0.400
MAR-TRE-d0525fbf-42
0.400
MAR-TRE-74c6519b-87
0.398
MAR-TRE-3e4e6814-11
0.398
MAR-TRE-3e4e6814-29
0.398
MAR-TRE-74c6519b-74
0.396
MAR-TRE-04c86cea-3
0.394
MAR-TRE-b77b7921-60
0.393
MAR-TRE-74c6519b-28
0.393
MAR-TRE-74c6519b-37
0.391
MAR-TRE-f6f5f473-21
0.389
MAR-TRE-d0525fbf-17
0.389
MAR-TRE-74c6519b-21
0.387
MAR-TRE-74c6519b-32
0.385
MAR-TRE-74c6519b-31
0.385
MAR-TRE-7f7bb9f0-24
0.385
MAR-TRE-d0525fbf-1
0.385
MAR-TRE-04c86cea-24
0.384
MAR-TRE-9c797165-15
0.384
MAR-TRE-4b834d9a-52
0.383
MAR-TRE-3e4e6814-48
0.383
MAR-TRE-b77b7921-1
0.383
MAR-TRE-74c6519b-1
0.382
MAR-TRE-74c6519b-40
0.382
MAR-TRE-74c6519b-45
0.382
MAR-TRE-74c6519b-15
0.382
MAR-TRE-d0525fbf-27
0.382
MAR-TRE-d0525fbf-29
0.382
MAR-TRE-9c797165-19
0.381
MAR-TRE-f6f5f473-7
0.381
MAR-TRE-4b834d9a-81
0.381
MAR-TRE-d0525fbf-47
0.380
MAR-TRE-3e4e6814-40
0.378
MAR-TRE-b77b7921-45
0.378
MAR-TRE-04c86cea-43
0.378
MAR-TRE-f6f5f473-5
0.378
MAR-TRE-7f7bb9f0-40
0.378
MAR-TRE-d0525fbf-56
0.378
MAR-TRE-74c6519b-34
0.377
MAR-TRE-04c86cea-2
0.376
MAR-TRE-04c86cea-92
0.376
MAR-TRE-b77b7921-48
0.375
MAR-TRE-04c86cea-99
0.375
MAR-TRE-d0525fbf-40
0.375
MAR-TRE-04c86cea-66
0.375
MAR-TRE-7f7bb9f0-52
0.374
MAR-TRE-d0525fbf-48
0.373
MAR-TRE-4b834d9a-41
0.373
MAR-TRE-04c86cea-22
0.373
MAR-TRE-f6f5f473-18
0.372
MAR-TRE-3e4e6814-83
0.372
MAR-TRE-04c86cea-42
0.372
MAR-TRE-d0525fbf-70
0.372
MAR-TRE-74c6519b-80
0.371
MAR-TRE-7f7bb9f0-77
0.370
MAR-TRE-4b834d9a-50
0.370
MAR-TRE-b77b7921-13
0.370
MAR-TRE-74c6519b-4
0.369
MAR-TRE-d0525fbf-60
0.369
MAR-TRE-d0525fbf-57
0.368
MAR-TRE-b77b7921-58
0.368
MAR-TRE-d0525fbf-34
0.367
MAR-TRE-04c86cea-10
0.367
MAR-TRE-b77b7921-46
0.367
MAR-TRE-7f7bb9f0-78
0.366
MAR-TRE-74c6519b-2
0.366
MAR-TRE-4b834d9a-68
0.366
MAR-TRE-f6f5f473-57
0.365
MAR-TRE-04c86cea-8
0.364
MAR-TRE-04c86cea-30
0.364
MAR-TRE-b77b7921-6
0.363
MAR-TRE-f6f5f473-3
0.363
MAR-TRE-f6f5f473-64
0.360
MAR-TRE-04c86cea-23
0.360
MAR-TRE-d0525fbf-73
0.360