Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1 |
MW: | 390.13 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 99.13 |
cLogP: | 1.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5580184131 |
MolPort: | MolPort-003-108-015 |
Filter82_pyridinium
MAR-TRE-d0525fbf-60
0.805
MAR-TRE-74c6519b-40
0.805
MAR-TRE-04c86cea-92
0.718
MAR-TRE-d0525fbf-61
0.709
MAR-TRE-f6f5f473-21
0.698
MAR-TRE-04c86cea-2
0.698
MAR-TRE-4b834d9a-52
0.694
MAR-TRE-f6f5f473-7
0.679
MAR-TRE-b77b7921-46
0.648
MAR-TRE-4b834d9a-28
0.630
MAR-TRE-b77b7921-1
0.618
MAR-TRE-04c86cea-23
0.615
MAR-TRE-04c86cea-30
0.604
MAR-TRE-4b834d9a-72
0.600
MAR-TRE-d0525fbf-29
0.591
MAR-TRE-4b834d9a-41
0.581
MAR-TRE-f6f5f473-18
0.573
MAR-TRE-74c6519b-20
0.573
MAR-TRE-3e4e6814-11
0.564
MAR-TRE-d0525fbf-1
0.564
MAR-TRE-b77b7921-25
0.558
MAR-TRE-b77b7921-60
0.551
MAR-TRE-4b834d9a-81
0.549
MAR-TRE-b77b7921-45
0.536
MAR-TRE-74c6519b-2
0.536
MAR-TRE-4b834d9a-19
0.534
MAR-TRE-b77b7921-82
0.531
MAR-TRE-74c6519b-4
0.526
MAR-TRE-b77b7921-28
0.525
MAR-TRE-3e4e6814-99
0.524
MAR-TRE-9c797165-19
0.512
MAR-TRE-04c86cea-3
0.510
MAR-TRE-74c6519b-1
0.510
MAR-TRE-d0525fbf-58
0.505
MAR-TRE-04c86cea-66
0.500
MAR-TRE-b77b7921-6
0.500
MAR-TRE-d0525fbf-32
0.500
MAR-TRE-3e4e6814-30
0.500
MAR-TRE-74c6519b-15
0.495
MAR-TRE-d0525fbf-47
0.495
MAR-TRE-04c86cea-50
0.494
MAR-TRE-3e4e6814-32
0.490
MAR-TRE-7f7bb9f0-52
0.490
MAR-TRE-7f7bb9f0-17
0.489
MAR-TRE-7f7bb9f0-85
0.489
MAR-TRE-74c6519b-62
0.485
MAR-TRE-74c6519b-32
0.485
MAR-TRE-74c6519b-31
0.485
MAR-TRE-7f7bb9f0-77
0.485
MAR-TRE-3e4e6814-48
0.485
MAR-TRE-74c6519b-74
0.485
MAR-TRE-4b834d9a-34
0.484
MAR-TRE-d0525fbf-73
0.483
MAR-TRE-3e4e6814-83
0.480
MAR-TRE-b77b7921-42
0.480
MAR-TRE-74c6519b-28
0.480
MAR-TRE-d0525fbf-57
0.476
MAR-TRE-04c86cea-67
0.475
MAR-TRE-b77b7921-57
0.475
MAR-TRE-d0525fbf-25
0.475
MAR-TRE-d0525fbf-17
0.475
MAR-TRE-d0525fbf-31
0.471
MAR-TRE-d0525fbf-42
0.471
MAR-TRE-d0525fbf-48
0.470
MAR-TRE-7f7bb9f0-24
0.470
MAR-TRE-3e4e6814-29
0.470
MAR-TRE-b77b7921-13
0.469
MAR-TRE-b77b7921-58
0.469
MAR-TRE-74c6519b-33
0.465
MAR-TRE-d0525fbf-27
0.465
MAR-TRE-74c6519b-65
0.463
MAR-TRE-f6f5f473-48
0.463
MAR-TRE-d0525fbf-20
0.462
MAR-TRE-7f7bb9f0-40
0.461
MAR-TRE-d0525fbf-56
0.461
MAR-TRE-74c6519b-37
0.461
MAR-TRE-04c86cea-8
0.460
MAR-TRE-9c797165-23
0.459
MAR-TRE-3e4e6814-33
0.459
MAR-TRE-74c6519b-92
0.459
MAR-TRE-d0525fbf-15
0.457
MAR-TRE-74c6519b-21
0.456
MAR-TRE-04c86cea-61
0.449
MAR-TRE-74c6519b-80
0.449
MAR-TRE-3e4e6814-40
0.447
MAR-TRE-d0525fbf-34
0.444
MAR-TRE-b77b7921-36
0.443
MAR-TRE-d0525fbf-40
0.442
MAR-TRE-74c6519b-87
0.439
MAR-TRE-74c6519b-99
0.439
MAR-TRE-d0525fbf-13
0.438
MAR-TRE-3e4e6814-91
0.438
MAR-TRE-04c86cea-42
0.438
MAR-TRE-d0525fbf-62
0.436
MAR-TRE-d0525fbf-19
0.430
MAR-TRE-b77b7921-56
0.429
MAR-TRE-04c86cea-22
0.427
MAR-TRE-f6f5f473-60
0.425
MAR-TRE-3e4e6814-98
0.423
MAR-TRE-d0525fbf-76
0.422