Molecular Properties | |
SMILES: | O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1 |
MW: | 407.11 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 81.29 |
cLogP: | 2.89 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5550408939 |
MolPort: | MolPort-010-930-751 |
Filter82_pyridinium
multiple aromatic rings
MAR-TRE-b77b7921-5
0.784
MAR-TRE-b77b7921-10
0.772
MAR-TRE-04c86cea-6
0.770
MAR-TRE-4b834d9a-22
0.730
MAR-TRE-b77b7921-7
0.725
MAR-TRE-04c86cea-27
0.670
MAR-TRE-b77b7921-26
0.670
MAR-TRE-b77b7921-19
0.643
MAR-TRE-f6f5f473-70
0.606
MAR-TRE-f6f5f473-44
0.606
MAR-TRE-b77b7921-84
0.598
MAR-TRE-f6f5f473-59
0.592
MAR-TRE-d0525fbf-94
0.588
MAR-TRE-74c6519b-64
0.586
MAR-TRE-74c6519b-88
0.569
MAR-TRE-4b834d9a-12
0.561
MAR-TRE-d0525fbf-22
0.554
MAR-TRE-4b834d9a-5
0.551
MAR-TRE-4b834d9a-10
0.545
MAR-TRE-f6f5f473-96
0.545
MAR-TRE-3e4e6814-14
0.536
MAR-TRE-4b834d9a-18
0.505
MAR-TRE-04c86cea-16
0.500
MAR-TRE-d0525fbf-6
0.481
MAR-TRE-b77b7921-11
0.465
MAR-TRE-4b834d9a-47
0.462
MAR-TRE-74c6519b-60
0.462
MAR-TRE-74c6519b-25
0.460
MAR-TRE-4b834d9a-3
0.451
MAR-TRE-d0525fbf-38
0.449
MAR-TRE-4b834d9a-2
0.446
MAR-TRE-74c6519b-8
0.443
MAR-TRE-4b834d9a-25
0.441
MAR-TRE-74c6519b-3
0.441
MAR-TRE-74c6519b-7
0.440
MAR-TRE-4b834d9a-21
0.439
MAR-TRE-b77b7921-2
0.434
MAR-TRE-f6f5f473-72
0.431
MAR-TRE-04c86cea-72
0.426
MAR-TRE-d0525fbf-5
0.423
MAR-TRE-4b834d9a-20
0.423
MAR-TRE-f6f5f473-45
0.418
MAR-TRE-b77b7921-90
0.417
MAR-TRE-74c6519b-61
0.416
MAR-TRE-04c86cea-20
0.412
MAR-TRE-4b834d9a-13
0.411
MAR-TRE-4b834d9a-6
0.411
MAR-TRE-f6f5f473-66
0.408
MAR-TRE-74c6519b-73
0.406
MAR-TRE-d0525fbf-39
0.400
MAR-TRE-4b834d9a-4
0.400
MAR-TRE-3e4e6814-5
0.400
MAR-TRE-3e4e6814-12
0.400
MAR-TRE-04c86cea-33
0.398
MAR-TRE-67513f76-76
0.398
MAR-TRE-04c86cea-36
0.398
MAR-TRE-4b834d9a-83
0.396
MAR-TRE-f6f5f473-22
0.396
MAR-TRE-74c6519b-27
0.396
MAR-TRE-7f7bb9f0-93
0.393
MAR-TRE-9c797165-92
0.393
MAR-TRE-74c6519b-6
0.393
MAR-TRE-67513f76-52
0.391
MAR-TRE-f6f5f473-16
0.391
MAR-TRE-74c6519b-5
0.391
MAT-POS-3b92565d-13
0.390
MAR-TRE-f6f5f473-43
0.389
MAR-TRE-3e4e6814-7
0.385
MAR-TRE-74c6519b-70
0.384
MAR-TRE-b77b7921-54
0.382
MAR-TRE-04c86cea-73
0.382
MAR-TRE-7f7bb9f0-7
0.382
MAR-TRE-4b834d9a-69
0.382
MAR-TRE-04c86cea-60
0.382
MAR-TRE-f6f5f473-88
0.382
MAR-TRE-04c86cea-58
0.381
TRY-UNI-1fd04853-5
0.380
MAR-TRE-b77b7921-3
0.378
MAR-TRE-04c86cea-1
0.378
MAR-TRE-3e4e6814-2
0.377
MAR-TRE-b77b7921-4
0.376
MAR-TRE-f6f5f473-82
0.376
MAR-TRE-4b834d9a-14
0.376
MAR-TRE-4b834d9a-39
0.375
MAR-TRE-04c86cea-4
0.375
MAR-TRE-f6f5f473-93
0.372
MAR-TRE-d0525fbf-68
0.371
MAR-TRE-7f7bb9f0-17
0.369
MAR-TRE-7f7bb9f0-85
0.369
MAR-TRE-04c86cea-80
0.367
MAR-TRE-4b834d9a-11
0.363
MAR-TRE-d0525fbf-8
0.362
MAR-TRE-4b834d9a-95
0.362
MAR-TRE-4b834d9a-55
0.362
MAR-TRE-04c86cea-63
0.360
MAR-TRE-4b834d9a-93
0.360
MAR-TRE-4b834d9a-84
0.358
MAR-TRE-f6f5f473-55
0.358
MAR-TRE-04c86cea-21
0.358
MAR-TRE-7f7bb9f0-9
0.357