Molecular Properties | |
SMILES: | COc1cc(Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)cc(OC)c1 |
MW: | 403.15 |
Fraction sp3: | 0.17 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 75.35 |
cLogP: | 2.67 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1463646589 |
MolPort: | MolPort-003-108-024 |
Filter82_pyridinium
MAR-TRE-d0525fbf-59
0.800
MAR-TRE-7f7bb9f0-10
0.789
MAR-TRE-d0525fbf-46
0.778
MAR-TRE-3e4e6814-42
0.778
MAR-TRE-d0525fbf-67
0.767
MAR-TRE-d0525fbf-16
0.743
MAR-TRE-3e4e6814-44
0.733
MAR-TRE-d0525fbf-18
0.720
MAR-TRE-3e4e6814-99
0.676
MAR-TRE-04c86cea-50
0.635
MAR-TRE-3e4e6814-30
0.588
MAR-TRE-04c86cea-61
0.565
MAR-TRE-b77b7921-60
0.554
MAR-TRE-d0525fbf-86
0.537
MAR-TRE-4b834d9a-80
0.512
MAR-TRE-74c6519b-83
0.500
MAR-TRE-b77b7921-82
0.500
MAR-TRE-f6f5f473-7
0.500
MAR-TRE-74c6519b-94
0.494
MAR-TRE-f6f5f473-48
0.490
MAR-TRE-04c86cea-30
0.489
MAR-TRE-f6f5f473-21
0.489
MAR-TRE-b77b7921-49
0.488
MAR-TRE-f6f5f473-86
0.488
MAR-TRE-4b834d9a-41
0.484
MAR-TRE-4b834d9a-72
0.484
MAR-TRE-4b834d9a-50
0.484
MAR-TRE-b77b7921-33
0.483
MAR-TRE-f6f5f473-49
0.483
MAR-TRE-b77b7921-62
0.477
MAR-TRE-04c86cea-92
0.473
MAR-TRE-04c86cea-2
0.473
MAR-TRE-b77b7921-76
0.471
MAR-TRE-04c86cea-26
0.466
MAR-TRE-b77b7921-42
0.464
MAR-TRE-f6f5f473-11
0.462
MAR-TRE-b77b7921-32
0.461
MAR-TRE-b77b7921-51
0.461
MAR-TRE-d0525fbf-20
0.459
MAR-TRE-4b834d9a-28
0.454
MAR-TRE-4b834d9a-52
0.452
MAR-TRE-f6f5f473-18
0.449
MAR-TRE-4b834d9a-19
0.448
MAR-TRE-04c86cea-37
0.448
MAR-TRE-b77b7921-41
0.444
MAR-TRE-04c86cea-67
0.443
MAR-TRE-d0525fbf-25
0.443
MAR-TRE-b77b7921-57
0.443
MAR-TRE-b77b7921-50
0.441
MAR-TRE-9c797165-19
0.440
MAR-TRE-74c6519b-62
0.440
MAR-TRE-d0525fbf-15
0.440
MAR-TRE-d0525fbf-31
0.439
MAR-TRE-b77b7921-14
0.436
MAR-TRE-74c6519b-87
0.436
MAR-TRE-4b834d9a-81
0.435
MAR-TRE-b77b7921-79
0.433
MAR-TRE-04c86cea-15
0.429
MAR-TRE-b77b7921-24
0.424
MAR-TRE-3e4e6814-77
0.424
MAR-TRE-74c6519b-89
0.423
MAR-TRE-04c86cea-98
0.418
MAR-TRE-b77b7921-64
0.418
MAR-TRE-3e4e6814-98
0.418
MAR-TRE-b77b7921-12
0.418
MAR-TRE-b77b7921-46
0.417
MAR-TRE-d0525fbf-73
0.414
MAR-TRE-3e4e6814-32
0.412
MAR-TRE-b77b7921-21
0.410
MAR-TRE-b77b7921-36
0.409
MAR-TRE-3e4e6814-29
0.408
MAR-TRE-74c6519b-31
0.408
MAR-TRE-04c86cea-23
0.408
MAR-TRE-b77b7921-65
0.408
MAR-TRE-f6f5f473-13
0.406
MAR-TRE-b77b7921-25
0.404
MAR-TRE-d0525fbf-47
0.402
MAR-TRE-74c6519b-28
0.402
MAR-TRE-b77b7921-31
0.400
MAR-TRE-b77b7921-37
0.400
MAR-TRE-d0525fbf-42
0.396
MAR-TRE-b77b7921-86
0.396
MAR-TRE-74c6519b-32
0.394
MAR-TRE-04c86cea-18
0.394
MAR-TRE-3e4e6814-48
0.392
MAR-TRE-74c6519b-74
0.392
MAR-TRE-b77b7921-1
0.392
MAR-TRE-74c6519b-33
0.390
MAR-TRE-74c6519b-40
0.390
MAR-TRE-74c6519b-38
0.389
MAR-TRE-74c6519b-37
0.386
MAR-TRE-d0525fbf-56
0.386
MAR-TRE-d0525fbf-17
0.384
MAR-TRE-d0525fbf-58
0.384
MAR-TRE-74c6519b-65
0.383
MAR-TRE-74c6519b-21
0.382
MAR-TRE-b77b7921-56
0.382
MAR-TRE-7f7bb9f0-52
0.381
MAR-TRE-74c6519b-22
0.381
MAR-TRE-04c86cea-59
0.380