Molecular Properties | |
SMILES: | CCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 |
MW: | 396.14 |
Fraction sp3: | 0.3 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 104.45 |
cLogP: | 0.86 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8229138287 |
MolPort: | MolPort-003-592-030 |
Filter82_pyridinium
MAR-TRE-d0525fbf-40
0.775
MAR-TRE-d0525fbf-13
0.767
MAR-TRE-d0525fbf-19
0.736
MAR-TRE-b77b7921-56
0.681
MAR-TRE-04c86cea-61
0.630
MAR-TRE-04c86cea-98
0.625
MAR-TRE-f6f5f473-13
0.622
MAR-TRE-b77b7921-38
0.619
MAR-TRE-b77b7921-14
0.617
MAR-TRE-b77b7921-79
0.608
MAR-TRE-04c86cea-37
0.608
MAR-TRE-3e4e6814-38
0.604
MAR-TRE-04c86cea-28
0.596
MAR-TRE-b77b7921-12
0.592
MAR-TRE-b77b7921-64
0.592
MAR-TRE-b77b7921-37
0.586
MAR-TRE-74c6519b-22
0.573
MAR-TRE-f6f5f473-32
0.552
MAR-TRE-b77b7921-94
0.529
MAR-TRE-f6f5f473-7
0.520
MAR-TRE-4b834d9a-19
0.490
MAR-TRE-b77b7921-25
0.486
MAR-TRE-74c6519b-40
0.486
MAR-TRE-04c86cea-92
0.481
MAR-TRE-f6f5f473-21
0.481
MAR-TRE-d0525fbf-32
0.477
MAR-TRE-4b834d9a-28
0.477
MAR-TRE-3e4e6814-11
0.476
MAR-TRE-4b834d9a-50
0.476
MAR-TRE-d0525fbf-29
0.472
MAR-TRE-d0525fbf-60
0.472
MAR-TRE-b77b7921-45
0.467
MAR-TRE-04c86cea-2
0.467
MAR-TRE-d0525fbf-1
0.462
MAR-TRE-d0525fbf-39
0.462
MAR-TRE-4b834d9a-52
0.462
MAR-TRE-74c6519b-20
0.459
MAR-TRE-74c6519b-33
0.458
MAR-TRE-b77b7921-46
0.457
MAR-TRE-74c6519b-2
0.454
MAR-TRE-d0525fbf-56
0.454
MAR-TRE-3e4e6814-32
0.453
MAR-TRE-d0525fbf-42
0.450
MAR-TRE-04c86cea-66
0.450
MAR-TRE-b77b7921-82
0.449
MAR-TRE-74c6519b-31
0.449
MAR-TRE-74c6519b-74
0.448
MAR-TRE-4b834d9a-81
0.447
MAR-TRE-04c86cea-3
0.444
MAR-TRE-74c6519b-28
0.443
MAR-TRE-d0525fbf-20
0.441
MAR-TRE-b77b7921-57
0.440
MAR-TRE-74c6519b-37
0.440
MAR-TRE-d0525fbf-17
0.439
MAR-TRE-04c86cea-30
0.439
MAR-TRE-74c6519b-21
0.436
MAR-TRE-b77b7921-6
0.436
MAR-TRE-04c86cea-23
0.435
MAR-TRE-3e4e6814-29
0.435
MAR-TRE-74c6519b-32
0.435
MAR-TRE-b77b7921-1
0.434
MAR-TRE-3e4e6814-48
0.434
MAR-TRE-b77b7921-13
0.434
MAR-TRE-74c6519b-99
0.434
MAR-TRE-b77b7921-28
0.432
MAR-TRE-74c6519b-15
0.431
MAR-TRE-74c6519b-1
0.431
MAR-TRE-74c6519b-4
0.431
MAR-TRE-74c6519b-80
0.430
MAR-TRE-d0525fbf-25
0.427
MAR-TRE-04c86cea-67
0.427
MAR-TRE-04c86cea-8
0.426
MAR-TRE-d0525fbf-58
0.426
MAR-TRE-d0525fbf-15
0.425
MAR-TRE-74c6519b-62
0.425
MAR-TRE-7f7bb9f0-52
0.425
MAR-TRE-d0525fbf-31
0.423
MAR-TRE-b77b7921-36
0.423
MAR-TRE-9c797165-19
0.423
MAR-TRE-7f7bb9f0-24
0.422
MAR-TRE-d0525fbf-48
0.422
MAR-TRE-d0525fbf-61
0.422
MAR-TRE-4b834d9a-41
0.422
MAR-TRE-74c6519b-87
0.421
MAR-TRE-7f7bb9f0-77
0.421
MAR-TRE-4b834d9a-72
0.421
MAR-TRE-04c86cea-42
0.420
MAR-TRE-b77b7921-42
0.420
MAR-TRE-d0525fbf-27
0.418
MAR-TRE-d0525fbf-47
0.417
MAR-TRE-b77b7921-60
0.416
MAR-TRE-f6f5f473-5
0.414
MAR-TRE-7f7bb9f0-40
0.414
MAR-TRE-d0525fbf-73
0.414
MAR-TRE-f6f5f473-57
0.412
MAR-TRE-04c86cea-22
0.409
MAR-TRE-f6f5f473-64
0.409
MAR-TRE-04c86cea-59
0.409
MAR-TRE-3e4e6814-83
0.407
MAR-TRE-f6f5f473-60
0.407