Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCCc2ccccc21 |
MW: | 470.16 |
Fraction sp3: | 0.23 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 95.66 |
cLogP: | 2.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9496964726 |
MolPort: | MolPort-003-371-663 |
Filter82_pyridinium
MAR-TRE-b77b7921-38
0.859
MAR-TRE-d0525fbf-19
0.634
MAR-TRE-d0525fbf-40
0.607
MAR-TRE-b77b7921-56
0.607
MAR-TRE-d0525fbf-13
0.602
MAR-TRE-3e4e6814-38
0.600
MAR-TRE-d0525fbf-57
0.596
MAR-TRE-04c86cea-61
0.577
MAR-TRE-04c86cea-37
0.560
MAR-TRE-b77b7921-14
0.537
MAR-TRE-b77b7921-64
0.532
MAR-TRE-04c86cea-98
0.532
MAR-TRE-b77b7921-37
0.527
MAR-TRE-b77b7921-79
0.518
MAR-TRE-b77b7921-12
0.518
MAR-TRE-f6f5f473-13
0.518
MAR-TRE-74c6519b-22
0.504
MAR-TRE-f6f5f473-32
0.500
MAR-TRE-b77b7921-94
0.466
MAR-TRE-f6f5f473-48
0.385
MAR-TRE-4b834d9a-72
0.372
MAR-TRE-4b834d9a-81
0.370
MAR-TRE-9c797165-19
0.369
MAR-TRE-04c86cea-30
0.366
MAR-TRE-04c86cea-92
0.366
MAR-TRE-4b834d9a-19
0.365
MAR-TRE-4b834d9a-28
0.365
MAR-TRE-4b834d9a-41
0.363
MAR-TRE-b77b7921-82
0.363
MAR-TRE-d0525fbf-73
0.363
MAR-TRE-b77b7921-36
0.361
MAR-TRE-4b834d9a-50
0.361
MAR-TRE-b77b7921-13
0.361
MAR-TRE-f6f5f473-7
0.358
MAR-TRE-74c6519b-28
0.358
MAR-TRE-74c6519b-37
0.357
MAR-TRE-f6f5f473-19
0.355
MAR-TRE-3e4e6814-32
0.355
MAR-TRE-d0525fbf-17
0.355
MAR-TRE-04c86cea-2
0.355
MAR-TRE-04c86cea-8
0.355
MAR-TRE-f6f5f473-21
0.355
MAR-TRE-3e4e6814-29
0.352
MAR-TRE-74c6519b-31
0.352
MAR-TRE-74c6519b-32
0.352
MAR-TRE-f6f5f473-18
0.352
MAR-TRE-7f7bb9f0-77
0.350
MAR-TRE-74c6519b-74
0.350
MAR-TRE-3e4e6814-37
0.349
MAR-TRE-d0525fbf-29
0.349
MAR-TRE-d0525fbf-20
0.349
MAR-TRE-b77b7921-60
0.349
MAR-TRE-d0525fbf-47
0.347
MAR-TRE-d0525fbf-56
0.346
MAR-TRE-b77b7921-57
0.346
MAR-TRE-d0525fbf-32
0.346
MAR-TRE-d0525fbf-34
0.345
MAR-TRE-d0525fbf-58
0.344
MAR-TRE-d0525fbf-31
0.344
MAR-TRE-74c6519b-21
0.344
MAR-TRE-7f7bb9f0-52
0.341
MAR-TRE-04c86cea-59
0.341
MAR-TRE-7f7bb9f0-24
0.341
MAR-TRE-d0525fbf-48
0.341
MAR-TRE-d0525fbf-39
0.341
MAR-TRE-f6f5f473-15
0.341
MAR-TRE-f6f5f473-64
0.341
MAR-TRE-04c86cea-42
0.341
MAR-TRE-b77b7921-42
0.341
MAR-TRE-74c6519b-20
0.341
MAR-TRE-f6f5f473-60
0.341
MAR-TRE-3e4e6814-48
0.339
MAR-TRE-4b834d9a-52
0.339
MAR-TRE-d0525fbf-60
0.339
MAR-TRE-d0525fbf-27
0.339
MAR-TRE-74c6519b-33
0.339
MAR-TRE-74c6519b-40
0.339
MAR-TRE-04c86cea-16
0.338
MAR-TRE-b77b7921-58
0.336
MAR-TRE-b77b7921-46
0.336
MAR-TRE-04c86cea-10
0.336
MAR-TRE-7f7bb9f0-40
0.336
MAR-TRE-d0525fbf-25
0.336
MAR-TRE-04c86cea-67
0.336
MAR-TRE-f6f5f473-5
0.336
MAR-TRE-d0525fbf-15
0.336
MAR-TRE-74c6519b-62
0.336
MAR-TRE-04c86cea-99
0.333
MAR-TRE-74c6519b-87
0.333
MAR-TRE-74c6519b-99
0.333
MAR-TRE-d0525fbf-42
0.333
MAR-TRE-f6f5f473-3
0.333
MAR-TRE-3e4e6814-91
0.331
MAR-TRE-3e4e6814-83
0.331
MAR-TRE-b77b7921-28
0.331
MAR-TRE-d0525fbf-1
0.331
MAR-TRE-3e4e6814-11
0.331
MAR-TRE-04c86cea-22
0.331
MAR-TRE-04c86cea-23
0.331
MAR-TRE-d0525fbf-86
0.331