Molecular Properties | |
SMILES: | COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3C)c2=O)cc1OC |
MW: | 431.18 |
Fraction sp3: | 0.24 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 7 |
TPSA: | 75.35 |
cLogP: | 3.17 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2301972538 |
MolPort: | MolPort-003-591-673 |
Filter82_pyridinium
MAR-TRE-b77b7921-31
0.767
MAR-TRE-04c86cea-15
0.708
MAR-TRE-b77b7921-21
0.663
MAR-TRE-b77b7921-24
0.663
MAR-TRE-4b834d9a-98
0.655
MAR-TRE-d0525fbf-24
0.606
MAR-TRE-74c6519b-94
0.562
MAR-TRE-04c86cea-26
0.533
MAR-TRE-04c86cea-98
0.510
MAR-TRE-3e4e6814-44
0.495
MAR-TRE-3e4e6814-24
0.463
MAR-TRE-74c6519b-89
0.442
MAR-TRE-d0525fbf-18
0.410
MAR-TRE-b77b7921-86
0.404
MAR-TRE-3e4e6814-42
0.400
MAR-TRE-3e4e6814-98
0.398
MAR-TRE-f6f5f473-86
0.398
MAR-TRE-f6f5f473-11
0.394
MAR-TRE-d0525fbf-59
0.394
MAR-TRE-4b834d9a-34
0.394
MAR-TRE-74c6519b-65
0.392
MAR-TRE-7f7bb9f0-10
0.390
MAR-TRE-b77b7921-65
0.389
MAR-TRE-3e4e6814-77
0.388
MAR-TRE-d0525fbf-46
0.386
MAR-TRE-d0525fbf-67
0.382
MAR-TRE-f6f5f473-49
0.382
MAR-TRE-3e4e6814-32
0.380
MAR-TRE-b77b7921-32
0.379
MAR-TRE-b77b7921-41
0.379
MAR-TRE-f6f5f473-13
0.375
MAR-TRE-b77b7921-64
0.373
MAR-TRE-b77b7921-76
0.370
MAR-TRE-b77b7921-37
0.369
MAR-TRE-74c6519b-83
0.369
MAR-TRE-d0525fbf-16
0.369
MAR-TRE-f6f5f473-10
0.368
MAR-TRE-3e4e6814-99
0.365
MAR-TRE-b77b7921-50
0.364
MAR-TRE-74c6519b-32
0.364
MAR-TRE-04c86cea-22
0.364
MAR-TRE-d0525fbf-86
0.353
MAR-TRE-b77b7921-62
0.352
MAR-TRE-b77b7921-51
0.352
MAR-TRE-b77b7921-82
0.351
MAR-TRE-3e4e6814-30
0.349
MAR-TRE-04c86cea-3
0.348
MAR-TRE-04c86cea-37
0.348
MAR-TRE-f6f5f473-38
0.345
MAR-TRE-f6f5f473-5
0.345
MAR-TRE-74c6519b-62
0.345
MAR-TRE-d0525fbf-34
0.343
MAR-TRE-04c86cea-50
0.343
MAR-TRE-04c86cea-61
0.343
MAR-TRE-04c86cea-99
0.342
MAR-TRE-04c86cea-24
0.339
MAR-TRE-b77b7921-42
0.339
MAR-TRE-f6f5f473-32
0.339
MAR-TRE-4b834d9a-80
0.337
MAR-TRE-d0525fbf-29
0.336
MAR-TRE-74c6519b-15
0.336
MAR-TRE-74c6519b-33
0.336
MAR-TRE-74c6519b-4
0.336
MAR-TRE-d0525fbf-15
0.333
MAR-TRE-74c6519b-34
0.333
MAR-TRE-74c6519b-37
0.333
MAR-TRE-b77b7921-57
0.333
MAR-TRE-04c86cea-67
0.333
MAR-TRE-d0525fbf-42
0.330
MAR-TRE-04c86cea-92
0.330
MAR-TRE-f6f5f473-21
0.330
MAR-TRE-f6f5f473-19
0.330
MAR-TRE-b77b7921-49
0.330
MAR-TRE-9c797165-19
0.330
MAR-TRE-f6f5f473-60
0.328
MAR-TRE-3e4e6814-11
0.327
MAR-TRE-4b834d9a-19
0.327
MAR-TRE-b77b7921-60
0.325
MAR-TRE-74c6519b-43
0.325
MAR-TRE-d0525fbf-20
0.325
MAR-TRE-74c6519b-1
0.325
MAR-TRE-74c6519b-45
0.325
MAR-TRE-b77b7921-1
0.324
MAR-TRE-b77b7921-14
0.324
MAR-TRE-d0525fbf-56
0.322
MAR-TRE-04c86cea-43
0.322
MAR-TRE-3e4e6814-40
0.322
MAR-TRE-d0525fbf-25
0.322
MAR-TRE-74c6519b-28
0.321
MAR-TRE-4b834d9a-81
0.321
MAR-TRE-74c6519b-38
0.321
MAR-TRE-b77b7921-58
0.321
MAR-TRE-f6f5f473-48
0.320
MAR-TRE-74c6519b-87
0.319
MAR-TRE-74c6519b-21
0.319
MAR-TRE-d0525fbf-31
0.319
MAR-TRE-b77b7921-48
0.319
MAR-TRE-d0525fbf-58
0.319
MAR-TRE-4b834d9a-8
0.318
MAR-TRE-b77b7921-33
0.318