Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1 |
MW: | 393.18 |
Fraction sp3: | 0.38 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 98.88 |
cLogP: | 1.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4905072889 |
MolPort: | MolPort-003-122-263 |
Filter82_pyridinium
MAR-TRE-b77b7921-13
0.947
MAR-TRE-f6f5f473-15
0.693
MAR-TRE-04c86cea-10
0.690
MAR-TRE-d0525fbf-73
0.654
MAR-TRE-b77b7921-46
0.633
MAR-TRE-b77b7921-25
0.613
MAR-TRE-74c6519b-2
0.606
MAR-TRE-b77b7921-45
0.606
MAR-TRE-3e4e6814-91
0.594
MAR-TRE-74c6519b-20
0.594
MAR-TRE-3e4e6814-83
0.594
MAR-TRE-74c6519b-99
0.576
MAR-TRE-74c6519b-80
0.570
MAR-TRE-04c86cea-59
0.568
MAR-TRE-04c86cea-50
0.553
MAR-TRE-b77b7921-49
0.528
MAR-TRE-04c86cea-26
0.522
MAR-TRE-b77b7921-33
0.522
MAR-TRE-b77b7921-32
0.516
MAR-TRE-b77b7921-41
0.516
MAR-TRE-d0525fbf-16
0.505
MAR-TRE-f6f5f473-11
0.500
MAR-TRE-4b834d9a-28
0.490
MAR-TRE-4b834d9a-19
0.489
MAR-TRE-4b834d9a-52
0.475
MAR-TRE-4b834d9a-81
0.474
MAR-TRE-f6f5f473-7
0.474
MAR-TRE-f6f5f473-89
0.474
MAR-TRE-9c797165-19
0.467
MAR-TRE-04c86cea-30
0.465
MAR-TRE-7f7bb9f0-52
0.465
MAR-TRE-d0525fbf-32
0.462
MAR-TRE-74c6519b-31
0.461
MAR-TRE-7f7bb9f0-77
0.460
MAR-TRE-4b834d9a-50
0.460
MAR-TRE-3e4e6814-48
0.460
MAR-TRE-74c6519b-74
0.460
MAR-TRE-4b834d9a-72
0.460
MAR-TRE-74c6519b-28
0.455
MAR-TRE-d0525fbf-47
0.455
MAR-TRE-7f7bb9f0-40
0.452
MAR-TRE-d0525fbf-58
0.451
MAR-TRE-04c86cea-92
0.451
MAR-TRE-f6f5f473-21
0.451
MAR-TRE-3e4e6814-32
0.451
MAR-TRE-04c86cea-2
0.451
MAR-TRE-d0525fbf-40
0.448
MAR-TRE-7f7bb9f0-24
0.447
MAR-TRE-4b834d9a-41
0.447
MAR-TRE-74c6519b-32
0.447
MAR-TRE-d0525fbf-48
0.447
MAR-TRE-3e4e6814-11
0.447
MAR-TRE-3e4e6814-29
0.447
MAR-TRE-d0525fbf-1
0.447
MAR-TRE-d0525fbf-27
0.442
MAR-TRE-74c6519b-33
0.442
MAR-TRE-d0525fbf-29
0.442
MAR-TRE-74c6519b-15
0.442
MAR-TRE-b77b7921-60
0.439
MAR-TRE-d0525fbf-56
0.438
MAR-TRE-74c6519b-37
0.438
MAR-TRE-d0525fbf-17
0.437
MAR-TRE-d0525fbf-42
0.434
MAR-TRE-b77b7921-82
0.433
MAR-TRE-04c86cea-23
0.433
MAR-TRE-b77b7921-1
0.431
MAR-TRE-f6f5f473-18
0.430
MAR-TRE-d0525fbf-13
0.430
MAR-TRE-d0525fbf-60
0.429
MAR-TRE-74c6519b-40
0.429
MAR-TRE-f6f5f473-54
0.427
MAR-TRE-d0525fbf-57
0.426
MAR-TRE-04c86cea-67
0.425
MAR-TRE-d0525fbf-25
0.425
MAR-TRE-b77b7921-57
0.425
MAR-TRE-74c6519b-65
0.424
MAR-TRE-74c6519b-21
0.421
MAR-TRE-d0525fbf-31
0.421
MAR-TRE-b77b7921-36
0.420
MAR-TRE-3e4e6814-75
0.418
MAR-TRE-74c6519b-87
0.418
MAR-TRE-f6f5f473-70
0.417
MAR-TRE-04c86cea-42
0.417
MAR-TRE-b77b7921-42
0.417
MAR-TRE-b77b7921-93
0.416
MAR-TRE-b77b7921-58
0.416
MAR-TRE-d0525fbf-20
0.413
MAR-TRE-d0525fbf-15
0.409
MAR-TRE-74c6519b-62
0.409
MAR-TRE-74c6519b-61
0.409
MAR-TRE-d0525fbf-19
0.408
MAR-TRE-b77b7921-6
0.407
MAR-TRE-04c86cea-66
0.407
MAR-TRE-04c86cea-22
0.406
MAR-TRE-d0525fbf-61
0.406
MAR-TRE-f6f5f473-64
0.406
MAR-TRE-d0525fbf-34
0.404
MAR-TRE-f6f5f473-60
0.404
MAR-TRE-f6f5f473-48
0.404
MAR-TRE-74c6519b-1
0.402