Molecular Properties | |
SMILES: | O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccs1 |
MW: | 379.11 |
Fraction sp3: | 0.26 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 81.29 |
cLogP: | 2.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-010-930-753 |
Filter82_pyridinium
multiple aromatic rings
MAR-TRE-4b834d9a-47
0.716
MAR-TRE-04c86cea-6
0.700
MAR-TRE-b77b7921-7
0.696
MAR-TRE-b77b7921-5
0.677
MAR-TRE-b77b7921-8
0.670
MAR-TRE-b77b7921-19
0.667
MAR-TRE-b77b7921-10
0.636
MAR-TRE-04c86cea-27
0.625
MAR-TRE-f6f5f473-70
0.613
MAR-TRE-d0525fbf-94
0.611
MAR-TRE-b77b7921-84
0.604
MAR-TRE-f6f5f473-59
0.598
MAR-TRE-74c6519b-64
0.592
MAR-TRE-f6f5f473-44
0.580
MAR-TRE-74c6519b-88
0.574
MAR-TRE-4b834d9a-7
0.567
MAR-TRE-4b834d9a-40
0.560
MAR-TRE-4b834d9a-37
0.531
MAR-TRE-4b834d9a-61
0.531
MAR-TRE-d0525fbf-41
0.515
MAR-TRE-04c86cea-16
0.505
MAR-TRE-4b834d9a-18
0.480
MAR-TRE-3e4e6814-14
0.480
MAR-TRE-4b834d9a-22
0.471
MAR-TRE-d0525fbf-38
0.467
MAR-TRE-4b834d9a-5
0.466
MAR-TRE-74c6519b-3
0.446
MAR-TRE-d0525fbf-22
0.444
MAR-TRE-74c6519b-60
0.425
MAR-TRE-7f7bb9f0-93
0.423
MAR-TRE-74c6519b-61
0.420
MAR-TRE-9c797165-92
0.410
MAR-TRE-67513f76-76
0.402
MAR-TRE-4b834d9a-83
0.400
MAR-TRE-b77b7921-90
0.394
MAR-TRE-67513f76-52
0.394
MAR-TRE-74c6519b-78
0.375
MAR-TRE-7f7bb9f0-85
0.373
MAR-TRE-7f7bb9f0-17
0.373
MAR-TRE-67513f76-2
0.369
MAR-TRE-74c6519b-73
0.369
MAR-TRE-67513f76-27
0.365
MAR-LAB-ca4662a6-8
0.364
MAR-TRE-d0525fbf-28
0.361
MAR-TRE-b77b7921-11
0.358
MAR-TRE-f6f5f473-66
0.358
MAR-TRE-b77b7921-29
0.357
MAR-TRE-74c6519b-25
0.355
MAR-TRE-3e4e6814-33
0.355
MAR-TRE-74c6519b-10
0.355
MAR-TRE-f6f5f473-43
0.355
MAR-TRE-d0525fbf-39
0.354
MAR-TRE-74c6519b-9
0.354
MAR-TRE-4b834d9a-55
0.352
MAR-TRE-4b834d9a-95
0.352
MAR-TRE-3e4e6814-5
0.350
MAR-TRE-4b834d9a-84
0.349
MAR-TRE-4b834d9a-99
0.349
MAR-TRE-4b834d9a-3
0.349
MAR-TRE-04c86cea-73
0.348
MAR-TRE-f6f5f473-88
0.348
MAR-TRE-7f7bb9f0-9
0.348
MAR-TRE-b77b7921-54
0.346
MAR-TRE-4b834d9a-33
0.346
MAR-TRE-4b834d9a-8
0.346
MAR-TRE-74c6519b-6
0.345
MAR-TRE-4b834d9a-12
0.345
MAR-TRE-74c6519b-5
0.345
MAR-TRE-04c86cea-66
0.345
MAR-TRE-7f7bb9f0-5
0.345
MAR-TRE-4b834d9a-2
0.343
MAR-TRE-d0525fbf-43
0.343
MAR-TRE-d0525fbf-23
0.342
MAR-TRE-4b834d9a-14
0.342
MAR-TRE-b77b7921-23
0.342
MAR-TRE-d0525fbf-61
0.342
MAR-TRE-4b834d9a-39
0.340
MAR-TRE-4b834d9a-25
0.339
MAR-TRE-3e4e6814-12
0.339
MAR-TRE-9c797165-25
0.339
MAR-TRE-04c86cea-63
0.339
MAR-TRE-4b834d9a-93
0.339
MAR-TRE-3e4e6814-19
0.339
MAR-TRE-3e4e6814-37
0.339
MAR-TRE-74c6519b-27
0.336
MAR-TRE-b77b7921-2
0.336
MAR-TRE-7f7bb9f0-7
0.336
MAR-TRE-d0525fbf-4
0.336
MAR-TRE-d0525fbf-11
0.336
MAR-TRE-4b834d9a-10
0.336
MAR-TRE-04c86cea-74
0.336
MAR-TRE-f6f5f473-72
0.336
MAR-TRE-f6f5f473-96
0.336
MAR-TRE-b77b7921-16
0.333
MAR-TRE-04c86cea-12
0.333
MAR-TRE-d0525fbf-7
0.333
MAR-TRE-74c6519b-7
0.333
MAR-TRE-74c6519b-8
0.333
MAR-TRE-74c6519b-16
0.333
MAR-TRE-b77b7921-3
0.333