Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccco1 |
MW: | 396.09 |
Fraction sp3: | 0.16 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 99.13 |
cLogP: | 1.58 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3205544282 |
MolPort: | MolPort-009-692-425 |
Filter82_pyridinium
MAR-TRE-04c86cea-23
0.765
MAR-TRE-b77b7921-28
0.711
MAR-TRE-4b834d9a-50
0.709
MAR-TRE-b77b7921-6
0.700
MAR-TRE-04c86cea-66
0.700
MAR-TRE-d0525fbf-60
0.678
MAR-TRE-74c6519b-40
0.678
MAR-TRE-f6f5f473-64
0.613
MAR-TRE-f6f5f473-15
0.613
MAR-TRE-f6f5f473-5
0.600
MAR-TRE-f6f5f473-3
0.594
MAR-TRE-74c6519b-84
0.594
MAR-TRE-f6f5f473-60
0.588
MAR-TRE-04c86cea-29
0.576
MAR-TRE-f6f5f473-57
0.576
MAR-TRE-4b834d9a-52
0.531
MAR-TRE-b77b7921-1
0.531
MAR-TRE-b77b7921-46
0.526
MAR-TRE-04c86cea-92
0.505
MAR-TRE-d0525fbf-29
0.495
MAR-TRE-74c6519b-4
0.495
MAR-TRE-04c86cea-2
0.490
MAR-TRE-f6f5f473-21
0.490
MAR-TRE-d0525fbf-1
0.485
MAR-TRE-3e4e6814-11
0.485
MAR-TRE-74c6519b-20
0.481
MAR-TRE-74c6519b-1
0.480
MAR-TRE-04c86cea-3
0.480
MAR-TRE-74c6519b-2
0.476
MAR-TRE-b77b7921-45
0.476
MAR-TRE-7f7bb9f0-17
0.473
MAR-TRE-f6f5f473-7
0.469
MAR-TRE-4b834d9a-19
0.468
MAR-TRE-7f7bb9f0-85
0.457
MAR-TRE-4b834d9a-81
0.455
MAR-TRE-b77b7921-58
0.455
MAR-TRE-b77b7921-25
0.452
MAR-TRE-d0525fbf-58
0.447
MAR-TRE-9c797165-23
0.446
MAR-TRE-3e4e6814-33
0.446
MAR-TRE-74c6519b-92
0.446
MAR-TRE-4b834d9a-28
0.443
MAR-TRE-b77b7921-82
0.442
MAR-TRE-7f7bb9f0-77
0.441
MAR-TRE-4b834d9a-72
0.441
MAR-TRE-3e4e6814-48
0.441
MAR-TRE-d0525fbf-76
0.437
MAR-TRE-3e4e6814-40
0.434
MAR-TRE-04c86cea-67
0.434
MAR-TRE-04c86cea-30
0.433
MAR-TRE-7f7bb9f0-52
0.431
MAR-TRE-74c6519b-62
0.431
MAR-TRE-9c797165-19
0.430
MAR-TRE-d0525fbf-34
0.430
MAR-TRE-d0525fbf-31
0.430
MAR-TRE-b77b7921-13
0.427
MAR-TRE-74c6519b-74
0.427
MAR-TRE-3e4e6814-83
0.426
MAR-TRE-74c6519b-15
0.425
MAR-TRE-74c6519b-28
0.423
MAR-TRE-d0525fbf-62
0.423
MAR-TRE-d0525fbf-57
0.422
MAR-TRE-d0525fbf-73
0.421
MAR-TRE-d0525fbf-25
0.421
MAR-TRE-b77b7921-57
0.421
MAR-TRE-d0525fbf-32
0.418
MAR-TRE-d0525fbf-48
0.415
MAR-TRE-3e4e6814-29
0.415
MAR-TRE-74c6519b-31
0.415
MAR-TRE-04c86cea-10
0.410
MAR-TRE-d0525fbf-47
0.410
MAR-TRE-d0525fbf-20
0.409
MAR-TRE-b77b7921-60
0.409
MAR-TRE-7f7bb9f0-40
0.407
MAR-TRE-d0525fbf-56
0.407
MAR-TRE-3e4e6814-15
0.407
MAR-TRE-74c6519b-37
0.407
MAR-TRE-04c86cea-43
0.407
MAR-TRE-04c86cea-8
0.406
MAR-TRE-3e4e6814-32
0.406
MAR-TRE-04c86cea-99
0.404
MAR-TRE-7f7bb9f0-24
0.402
MAR-TRE-4b834d9a-41
0.402
MAR-TRE-74c6519b-32
0.402
MAR-TRE-04c86cea-22
0.402
MAR-TRE-3e4e6814-91
0.400
MAR-TRE-04c86cea-42
0.400
MAR-TRE-f6f5f473-18
0.400
MAR-TRE-b77b7921-42
0.400
MAR-TRE-d0525fbf-27
0.398
MAR-TRE-74c6519b-33
0.398
MAR-TRE-74c6519b-43
0.396
MAR-TRE-d0525fbf-49
0.396
MAR-TRE-4b834d9a-7
0.394
MAR-TRE-d0525fbf-15
0.393
MAR-TRE-d0525fbf-17
0.393
MAR-TRE-d0525fbf-40
0.391
MAR-TRE-d0525fbf-42
0.391
MAR-TRE-4b834d9a-40
0.390
MAR-TRE-74c6519b-99
0.389