Molecular Properties | |
SMILES: | COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21 |
MW: | 403.16 |
Fraction sp3: | 0.27 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 90.52 |
cLogP: | 2.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-010-930-745 |
Filter82_pyridinium
multiple aromatic rings
MAR-TRE-d0525fbf-38
0.736
MAR-TRE-04c86cea-6
0.688
MAR-TRE-b77b7921-10
0.677
MAR-TRE-b77b7921-7
0.667
MAR-TRE-b77b7921-26
0.667
MAR-TRE-b77b7921-5
0.649
MAR-TRE-b77b7921-8
0.643
MAR-TRE-04c86cea-27
0.616
MAR-TRE-74c6519b-88
0.614
MAR-TRE-4b834d9a-8
0.591
MAR-TRE-f6f5f473-70
0.588
MAR-TRE-d0525fbf-43
0.585
MAR-TRE-b77b7921-84
0.580
MAR-TRE-f6f5f473-59
0.574
MAR-TRE-d0525fbf-94
0.570
MAR-TRE-f6f5f473-44
0.558
MAR-TRE-74c6519b-64
0.553
MAR-TRE-04c86cea-12
0.553
MAR-TRE-04c86cea-25
0.538
MAR-TRE-04c86cea-70
0.524
MAR-TRE-04c86cea-16
0.514
MAR-TRE-3e4e6814-14
0.490
MAR-TRE-d0525fbf-22
0.481
MAR-TRE-4b834d9a-18
0.476
MAR-TRE-4b834d9a-47
0.476
MAR-TRE-4b834d9a-22
0.467
MAR-TRE-d0525fbf-28
0.466
MAR-TRE-4b834d9a-5
0.462
MAR-TRE-4b834d9a-83
0.450
MAR-TRE-d0525fbf-23
0.443
MAR-TRE-74c6519b-3
0.442
MAR-TRE-9c797165-25
0.439
MAR-TRE-74c6519b-60
0.435
MAR-TRE-74c6519b-78
0.427
MAR-TRE-4b834d9a-70
0.426
MAR-TRE-4b834d9a-55
0.417
MAR-TRE-4b834d9a-95
0.417
MAR-TRE-4b834d9a-99
0.413
MAR-TRE-4b834d9a-33
0.410
MAR-TRE-7f7bb9f0-93
0.407
MAR-TRE-b77b7921-29
0.405
MAR-TRE-74c6519b-10
0.404
MAR-TRE-74c6519b-9
0.402
MAR-TRE-04c86cea-74
0.395
MAR-TRE-9c797165-92
0.394
MAR-TRE-74c6519b-61
0.393
MAR-TRE-4b834d9a-15
0.393
MAR-TRE-74c6519b-77
0.391
MAR-TRE-7f7bb9f0-5
0.391
MAR-TRE-67513f76-76
0.387
MAR-TRE-4b834d9a-3
0.385
MAR-TRE-7f7bb9f0-9
0.383
MAR-TRE-4b834d9a-9
0.383
MAR-TRE-d0525fbf-71
0.381
MAR-TRE-b77b7921-90
0.381
MAR-TRE-67513f76-52
0.381
MAR-TRE-7f7bb9f0-73
0.378
MAR-TRE-4b834d9a-39
0.377
MAR-TRE-f6f5f473-50
0.377
MAR-TRE-f6f5f473-68
0.375
MAR-TRE-f6f5f473-26
0.374
MAR-TRE-3e4e6814-19
0.374
MAR-TRE-d0525fbf-12
0.374
MAR-TRE-7f7bb9f0-17
0.371
MAR-TRE-7f7bb9f0-85
0.371
MAR-TRE-d0525fbf-3
0.371
MAR-TRE-d0525fbf-4
0.371
MAR-TRE-7f7bb9f0-1
0.370
MAR-TRE-74c6519b-86
0.368
MAR-TRE-f6f5f473-12
0.368
MAR-TRE-74c6519b-73
0.368
MAR-TRE-3e4e6814-4
0.368
MAR-TRE-d0525fbf-7
0.368
MAR-TRE-74c6519b-16
0.368
MAR-TRE-b77b7921-23
0.365
MAR-TRE-d0525fbf-39
0.365
MAR-TRE-3e4e6814-37
0.362
MAR-TRE-3e4e6814-5
0.362
MAR-TRE-4b834d9a-84
0.361
MAR-TRE-d0525fbf-11
0.359
MAR-TRE-f6f5f473-66
0.358
MAR-TRE-b77b7921-11
0.358
MAR-TRE-04c86cea-56
0.357
MAR-TRE-b77b7921-48
0.356
MAR-TRE-04c86cea-9
0.356
MAR-TRE-04c86cea-20
0.355
MAR-TRE-4b834d9a-7
0.355
MAR-TRE-67513f76-2
0.355
MAR-TRE-74c6519b-25
0.355
MAR-TRE-f6f5f473-43
0.354
MAR-TRE-3159af1a-52
0.353
MAR-TRE-4b834d9a-36
0.353
MAR-TRE-4b834d9a-40
0.352
MAR-TRE-67513f76-27
0.352
MAR-TRE-3e4e6814-12
0.351
MAR-TRE-4b834d9a-54
0.351
MAR-TRE-74c6519b-45
0.350
MAR-TRE-4b834d9a-93
0.350
MAR-TRE-d0525fbf-2
0.350
MAR-TRE-04c86cea-69
0.348