Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1 |
MW: | 401.15 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 98.88 |
cLogP: | 1.32 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2428807318 |
MolPort: | MolPort-003-122-353 |
Filter82_pyridinium
MAR-TRE-3e4e6814-11
0.793
MAR-TRE-d0525fbf-1
0.793
MAR-TRE-b77b7921-46
0.768
MAR-TRE-f6f5f473-21
0.738
MAR-TRE-04c86cea-2
0.738
MAR-TRE-b77b7921-1
0.735
MAR-TRE-d0525fbf-29
0.721
MAR-TRE-04c86cea-23
0.709
MAR-TRE-4b834d9a-81
0.699
MAR-TRE-4b834d9a-50
0.694
MAR-TRE-9c797165-19
0.667
MAR-TRE-04c86cea-92
0.659
MAR-TRE-3e4e6814-99
0.641
MAR-TRE-f6f5f473-7
0.640
MAR-TRE-d0525fbf-47
0.629
MAR-TRE-7f7bb9f0-52
0.625
MAR-TRE-3e4e6814-32
0.622
MAR-TRE-b77b7921-45
0.620
MAR-TRE-74c6519b-2
0.620
MAR-TRE-7f7bb9f0-77
0.618
MAR-TRE-74c6519b-74
0.618
MAR-TRE-3e4e6814-48
0.618
MAR-TRE-74c6519b-31
0.615
MAR-TRE-74c6519b-32
0.615
MAR-TRE-74c6519b-28
0.611
MAR-TRE-d0525fbf-58
0.604
MAR-TRE-7f7bb9f0-24
0.598
MAR-TRE-d0525fbf-48
0.598
MAR-TRE-3e4e6814-29
0.598
MAR-TRE-d0525fbf-42
0.596
MAR-TRE-d0525fbf-27
0.591
MAR-TRE-74c6519b-40
0.591
MAR-TRE-04c86cea-3
0.591
MAR-TRE-d0525fbf-60
0.591
MAR-TRE-74c6519b-1
0.591
MAR-TRE-74c6519b-15
0.591
MAR-TRE-74c6519b-33
0.591
MAR-TRE-7f7bb9f0-40
0.585
MAR-TRE-74c6519b-37
0.585
MAR-TRE-d0525fbf-56
0.585
MAR-TRE-4b834d9a-72
0.582
MAR-TRE-4b834d9a-28
0.579
MAR-TRE-b77b7921-25
0.574
MAR-TRE-b77b7921-36
0.573
MAR-TRE-74c6519b-20
0.573
MAR-TRE-f6f5f473-18
0.573
MAR-TRE-04c86cea-30
0.570
MAR-TRE-4b834d9a-41
0.564
MAR-TRE-b77b7921-6
0.562
MAR-TRE-04c86cea-66
0.562
MAR-TRE-4b834d9a-19
0.552
MAR-TRE-b77b7921-60
0.551
MAR-TRE-b77b7921-82
0.547
MAR-TRE-d0525fbf-61
0.531
MAR-TRE-74c6519b-4
0.526
MAR-TRE-74c6519b-94
0.511
MAR-TRE-4b834d9a-80
0.511
MAR-TRE-b77b7921-28
0.510
MAR-TRE-b77b7921-50
0.505
MAR-TRE-d0525fbf-73
0.500
MAR-TRE-b77b7921-58
0.500
MAR-TRE-d0525fbf-86
0.500
MAR-TRE-b77b7921-42
0.495
MAR-TRE-3e4e6814-83
0.495
MAR-TRE-7f7bb9f0-10
0.495
MAR-TRE-74c6519b-80
0.490
MAR-TRE-d0525fbf-20
0.490
MAR-TRE-04c86cea-67
0.490
MAR-TRE-d0525fbf-25
0.490
MAR-TRE-b77b7921-57
0.490
MAR-TRE-d0525fbf-17
0.490
MAR-TRE-d0525fbf-32
0.485
MAR-TRE-74c6519b-62
0.485
MAR-TRE-d0525fbf-31
0.485
MAR-TRE-b77b7921-13
0.485
MAR-TRE-74c6519b-99
0.481
MAR-TRE-3e4e6814-91
0.480
MAR-TRE-04c86cea-42
0.480
MAR-TRE-04c86cea-50
0.477
MAR-TRE-04c86cea-8
0.475
MAR-TRE-d0525fbf-15
0.471
MAR-TRE-74c6519b-21
0.471
MAR-TRE-f6f5f473-94
0.467
MAR-TRE-74c6519b-87
0.467
MAR-TRE-d0525fbf-62
0.465
MAR-TRE-74c6519b-65
0.463
MAR-TRE-d0525fbf-57
0.462
MAR-TRE-3e4e6814-5
0.462
MAR-TRE-3e4e6814-40
0.461
MAR-TRE-d0525fbf-34
0.461
MAR-TRE-74c6519b-34
0.457
MAR-TRE-04c86cea-22
0.455
MAR-TRE-3e4e6814-30
0.455
MAR-TRE-04c86cea-24
0.452
MAR-TRE-3e4e6814-46
0.452
MAR-TRE-4b834d9a-34
0.452
MAR-TRE-3e4e6814-98
0.451
MAR-TRE-d0525fbf-76
0.450
MAR-TRE-f6f5f473-48
0.450
MAR-TRE-d0525fbf-49
0.448