Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1 |
MW: | 499.19 |
Fraction sp3: | 0.26 |
HBA: | 9 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 98.9 |
cLogP: | 1.68 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2500258918 |
MolPort: | MolPort-003-371-662 |
Filter82_pyridinium
MAR-TRE-b77b7921-56
0.663
MAR-TRE-d0525fbf-19
0.660
MAR-TRE-b77b7921-38
0.636
MAR-TRE-04c86cea-61
0.633
MAR-TRE-d0525fbf-40
0.615
MAR-TRE-d0525fbf-13
0.610
MAR-TRE-d0525fbf-57
0.604
MAR-TRE-04c86cea-28
0.600
MAR-TRE-b77b7921-14
0.558
MAR-TRE-04c86cea-37
0.551
MAR-TRE-b77b7921-64
0.551
MAR-TRE-04c86cea-98
0.551
MAR-TRE-b77b7921-37
0.546
MAR-TRE-b77b7921-79
0.537
MAR-TRE-b77b7921-12
0.537
MAR-TRE-f6f5f473-32
0.531
MAR-TRE-b77b7921-94
0.523
MAR-TRE-f6f5f473-13
0.523
MAR-TRE-74c6519b-22
0.522
MAR-TRE-f6f5f473-48
0.492
MAR-TRE-b77b7921-69
0.450
MAR-TRE-04c86cea-30
0.402
MAR-TRE-04c86cea-92
0.402
MAR-TRE-b77b7921-82
0.398
MAR-TRE-4b834d9a-50
0.397
MAR-TRE-4b834d9a-72
0.397
MAR-TRE-4b834d9a-81
0.395
MAR-TRE-f6f5f473-7
0.395
MAR-TRE-f6f5f473-21
0.390
MAR-TRE-04c86cea-2
0.390
MAR-TRE-4b834d9a-28
0.388
MAR-TRE-4b834d9a-41
0.387
MAR-TRE-4b834d9a-52
0.385
MAR-TRE-9c797165-19
0.383
MAR-TRE-b77b7921-46
0.381
MAR-TRE-f6f5f473-19
0.379
MAR-TRE-4b834d9a-19
0.378
MAR-TRE-d0525fbf-73
0.376
MAR-TRE-f6f5f473-18
0.374
MAR-TRE-b77b7921-36
0.374
MAR-TRE-b77b7921-1
0.373
MAR-TRE-d0525fbf-20
0.371
MAR-TRE-b77b7921-60
0.371
MAR-TRE-b77b7921-58
0.371
MAR-TRE-d0525fbf-34
0.370
MAR-TRE-b77b7921-57
0.369
MAR-TRE-3e4e6814-99
0.364
MAR-TRE-04c86cea-23
0.364
MAR-TRE-3e4e6814-30
0.361
MAR-TRE-74c6519b-74
0.361
MAR-TRE-d0525fbf-29
0.361
MAR-TRE-d0525fbf-60
0.361
MAR-TRE-74c6519b-40
0.361
MAR-TRE-b77b7921-25
0.361
MAR-TRE-04c86cea-50
0.358
MAR-TRE-04c86cea-67
0.358
MAR-TRE-d0525fbf-25
0.358
MAR-TRE-7f7bb9f0-40
0.358
MAR-TRE-d0525fbf-56
0.358
MAR-TRE-3e4e6814-32
0.355
MAR-TRE-d0525fbf-17
0.355
MAR-TRE-d0525fbf-31
0.355
MAR-TRE-4b834d9a-34
0.354
MAR-TRE-7f7bb9f0-52
0.353
MAR-TRE-d0525fbf-39
0.352
MAR-TRE-74c6519b-32
0.352
MAR-TRE-74c6519b-31
0.352
MAR-TRE-04c86cea-59
0.352
MAR-TRE-74c6519b-20
0.352
MAR-TRE-04c86cea-42
0.352
MAR-TRE-b77b7921-42
0.352
MAR-TRE-7f7bb9f0-77
0.350
MAR-TRE-3e4e6814-48
0.350
MAR-TRE-b77b7921-13
0.350
MAR-TRE-d0525fbf-47
0.347
MAR-TRE-f6f5f473-38
0.347
MAR-TRE-74c6519b-28
0.347
MAR-TRE-d0525fbf-32
0.346
MAR-TRE-d0525fbf-15
0.346
MAR-TRE-74c6519b-62
0.346
MAK-UNK-7c9d1431-14
0.346
MAR-TRE-74c6519b-83
0.345
MAR-TRE-d0525fbf-58
0.344
MAR-TRE-74c6519b-36
0.344
MAR-TRE-04c86cea-8
0.344
MAR-TRE-74c6519b-21
0.344
MAR-TRE-74c6519b-99
0.344
MAR-TRE-d0525fbf-86
0.342
MAR-TRE-4b834d9a-32
0.342
MAR-TRE-74c6519b-65
0.342
MAR-TRE-7f7bb9f0-24
0.341
MAR-TRE-d0525fbf-1
0.341
MAR-TRE-d0525fbf-48
0.341
MAR-TRE-3e4e6814-11
0.341
MAR-TRE-3e4e6814-29
0.341
MAR-TRE-04c86cea-22
0.341
MAR-TRE-74c6519b-1
0.339
MAR-TRE-74c6519b-4
0.339
MAR-TRE-74c6519b-33
0.339
MAR-TRE-04c86cea-3
0.339