Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccccn2)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-5294066719 |
MolPort: | MolPort-003-122-170 |
Filter82_pyridinium
MAR-TRE-74c6519b-1
0.805
MAR-TRE-04c86cea-3
0.805
MAR-TRE-4b834d9a-52
0.735
MAR-TRE-04c86cea-23
0.709
MAR-TRE-b77b7921-46
0.706
MAR-TRE-74c6519b-4
0.701
MAR-TRE-b77b7921-58
0.679
MAR-TRE-d0525fbf-34
0.667
MAR-TRE-04c86cea-2
0.659
MAR-TRE-f6f5f473-21
0.659
MAR-TRE-4b834d9a-50
0.618
MAR-TRE-d0525fbf-62
0.611
MAR-TRE-04c86cea-10
0.611
MAR-TRE-d0525fbf-76
0.611
MAR-TRE-04c86cea-42
0.606
MAR-TRE-04c86cea-22
0.598
MAR-TRE-04c86cea-92
0.587
MAR-TRE-3e4e6814-15
0.585
MAR-TRE-3e4e6814-40
0.585
MAR-TRE-04c86cea-43
0.585
MAR-TRE-d0525fbf-1
0.581
MAR-TRE-3e4e6814-11
0.581
MAR-TRE-04c86cea-99
0.579
MAR-TRE-f6f5f473-19
0.578
MAR-TRE-74c6519b-34
0.577
MAR-TRE-3e4e6814-46
0.573
MAR-TRE-04c86cea-24
0.573
MAR-TRE-74c6519b-2
0.568
MAR-TRE-b77b7921-45
0.568
MAR-TRE-d0525fbf-49
0.567
MAR-TRE-74c6519b-43
0.567
MAR-TRE-f6f5f473-7
0.567
MAR-TRE-b77b7921-6
0.562
MAR-TRE-04c86cea-66
0.562
MAR-TRE-f6f5f473-38
0.559
MAR-TRE-d0525fbf-61
0.531
MAR-TRE-b77b7921-25
0.526
MAR-TRE-d0525fbf-60
0.526
MAR-TRE-74c6519b-40
0.526
MAR-TRE-d0525fbf-29
0.526
MAR-TRE-b77b7921-76
0.523
MAR-TRE-f6f5f473-86
0.523
MAR-TRE-f6f5f473-49
0.516
MAR-TRE-4b834d9a-28
0.515
MAR-TRE-b77b7921-51
0.511
MAR-TRE-b77b7921-62
0.511
MAR-TRE-74c6519b-20
0.510
MAR-TRE-d0525fbf-18
0.500
MAR-TRE-4b834d9a-81
0.500
MAR-TRE-74c6519b-83
0.500
MAR-TRE-4b834d9a-72
0.500
MAR-TRE-b77b7921-28
0.495
MAR-TRE-f6f5f473-18
0.495
MAR-TRE-f6f5f473-10
0.495
MAR-TRE-b77b7921-86
0.495
MAR-TRE-04c86cea-30
0.490
MAR-TRE-4b834d9a-41
0.485
MAR-TRE-74c6519b-38
0.484
MAR-TRE-3e4e6814-77
0.474
MAR-TRE-b77b7921-82
0.470
MAR-TRE-4b834d9a-19
0.467
MAR-TRE-f6f5f473-94
0.467
MAR-TRE-74c6519b-65
0.463
MAR-TRE-b77b7921-60
0.462
MAR-TRE-9c797165-19
0.461
MAR-TRE-74c6519b-32
0.455
MAR-TRE-3e4e6814-48
0.455
MAR-TRE-d0525fbf-73
0.451
MAR-TRE-d0525fbf-47
0.450
MAR-TRE-3e4e6814-5
0.446
MAR-TRE-3e4e6814-32
0.446
MAR-TRE-7f7bb9f0-52
0.444
MAR-TRE-74c6519b-31
0.441
MAR-TRE-7f7bb9f0-77
0.440
MAR-TRE-74c6519b-74
0.440
MAR-TRE-b77b7921-13
0.440
MAR-TRE-3e4e6814-73
0.439
MAR-TRE-f6f5f473-55
0.439
MAR-TRE-3e4e6814-99
0.438
MAR-TRE-3e4e6814-98
0.437
MAR-TRE-74c6519b-28
0.436
MAR-TRE-d0525fbf-57
0.434
MAR-TRE-04c86cea-67
0.433
MAR-TRE-04c86cea-8
0.431
MAR-TRE-d0525fbf-58
0.431
MAR-TRE-4b834d9a-23
0.430
MAR-TRE-f6f5f473-82
0.430
MAR-TRE-d0525fbf-32
0.430
MAR-TRE-d0525fbf-42
0.429
MAR-TRE-3e4e6814-12
0.429
MAR-TRE-d0525fbf-48
0.427
MAR-TRE-7f7bb9f0-24
0.427
MAR-TRE-3e4e6814-29
0.427
MAR-TRE-b77b7921-42
0.425
MAR-TRE-f6f5f473-60
0.425
MAR-TRE-d0525fbf-27
0.423
MAR-TRE-74c6519b-15
0.423
MAR-TRE-74c6519b-33
0.423
MAR-TRE-d0525fbf-25
0.419
MAR-TRE-7f7bb9f0-40
0.419