Molecular Properties | |
SMILES: | Cn1cc(NC(=O)NCCN(Cc2ccco2)C2CCCC2)c2ccccc2c1=O |
MW: | 408.22 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 79.51 |
cLogP: | 3.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6194818368 |
MolPort: | MolPort-007-582-670 |
Filter82_pyridinium
Long aliphatic chain
LON-WEI-5e7d1b3e-50
0.638
LON-WEI-4d77710c-50
0.638
MAT-POS-b5746674-34
0.638
MAT-POS-2492181e-2
0.539
MAT-POS-2492181e-3
0.539
LON-WEI-5e7d1b3e-59
0.500
LON-WEI-4d77710c-59
0.500
MAT-POS-b5746674-37
0.500
LON-WEI-4d77710c-39
0.490
LON-WEI-5e7d1b3e-39
0.490
MAT-POS-b5746674-38
0.472
LON-WEI-5e7d1b3e-57
0.472
LON-WEI-4d77710c-57
0.472
MAT-POS-2492181e-1
0.469
LON-WEI-5e7d1b3e-52
0.469
LON-WEI-4d77710c-52
0.469
LON-WEI-4d77710c-31
0.464
MAT-POS-2492181e-5
0.464
LON-WEI-5e7d1b3e-31
0.464
LON-WEI-4d77710c-7
0.425
LON-WEI-5e7d1b3e-7
0.425
MAT-POS-b5746674-98
0.425
LON-WEI-4d77710c-49
0.418
LON-WEI-5e7d1b3e-49
0.418
LON-WEI-4d77710c-37
0.412
LON-WEI-5e7d1b3e-37
0.412
LON-WEI-5e7d1b3e-1
0.404
LON-WEI-4d77710c-1
0.404
LON-WEI-4d77710c-45
0.396
LON-WEI-5e7d1b3e-45
0.396
MAT-POS-b5746674-36
0.396
LON-WEI-5e7d1b3e-46
0.390
MAT-POS-b5746674-97
0.390
LON-WEI-4d77710c-46
0.390
LON-WEI-5e7d1b3e-44
0.385
LON-WEI-4d77710c-44
0.385
LON-WEI-4d77710c-36
0.382
LON-WEI-5e7d1b3e-36
0.382
MAT-POS-af71705c-1
0.381
MAT-POS-4211dce8-1
0.374
LON-WEI-4d77710c-18
0.373
LON-WEI-5e7d1b3e-18
0.373
LON-WEI-4d77710c-6
0.370
LON-WEI-5e7d1b3e-6
0.370
LON-WEI-4d77710c-23
0.369
LON-WEI-5e7d1b3e-23
0.369
MAT-POS-2492181e-7
0.367
LON-WEI-4d77710c-12
0.365
LON-WEI-5e7d1b3e-12
0.365
LON-WEI-5e7d1b3e-47
0.363
MAT-POS-b5746674-42
0.363
LON-WEI-4d77710c-47
0.363
MAT-POS-2492181e-12
0.362
MAT-POS-2492181e-10
0.360
LON-WEI-5e7d1b3e-5
0.359
LON-WEI-4d77710c-5
0.359
LON-WEI-5e7d1b3e-60
0.354
LON-WEI-4d77710c-60
0.354
MAT-POS-2492181e-6
0.354
MAT-POS-b5746674-109
0.345
MAT-POS-2492181e-11
0.345
LON-WEI-4d77710c-16
0.345
LON-WEI-5e7d1b3e-16
0.345
MAT-POS-3b92565d-7
0.343
MAT-POS-3b92565d-8
0.336
LON-WEI-5e7d1b3e-15
0.333
LON-WEI-4d77710c-15
0.333
MAT-POS-b5746674-100
0.333
MAT-POS-3b92565d-9
0.328
LON-WEI-5e7d1b3e-38
0.325
MAT-POS-b5746674-102
0.325
LON-WEI-4d77710c-38
0.325
LON-WEI-4d77710c-33
0.325
LON-WEI-5e7d1b3e-33
0.325
LON-WEI-5e7d1b3e-40
0.325
LON-WEI-4d77710c-40
0.325
LON-WEI-4d77710c-51
0.325
LON-WEI-5e7d1b3e-51
0.325
LON-WEI-4d77710c-13
0.324
LON-WEI-5e7d1b3e-13
0.324
MAT-POS-2492181e-4
0.312
LON-WEI-4d77710c-17
0.312
LON-WEI-5e7d1b3e-17
0.312
LON-WEI-4d77710c-27
0.306
LON-WEI-5e7d1b3e-27
0.306
LON-WEI-4d77710c-20
0.305
LON-WEI-5e7d1b3e-20
0.305
LON-WEI-5e7d1b3e-48
0.303
LON-WEI-4d77710c-55
0.303
LON-WEI-4d77710c-48
0.303
LON-WEI-5e7d1b3e-55
0.303
LON-WEI-4d77710c-42
0.273
LON-WEI-5e7d1b3e-42
0.273
LON-WEI-5e7d1b3e-54
0.271
MAT-POS-b5746674-107
0.271
LON-WEI-4d77710c-54
0.271
MAT-POS-2492181e-9
0.270
TAT-ENA-80bfd3e5-28
0.270
MAT-POS-b5746674-108
0.268
LON-WEI-4d77710c-35
0.268