 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCCCC1)N(Cc1n(ccc1)Cc1ccccc1)CCCC |
| InChI: | InChI=1/C23H33N3O/c1-2-3-16-26(23(27)24-21-13-8-5-9-14-21)19-22-15-10-17-25(22)18-20-11-6-4-7-12-20/h4,6-7,10-12,15,17,21H,2-3,5,8-9,13-14,16,18-19H2,1H3,(H,24,27) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=23.4057 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.537 g/mol | logS: -4.03963 | SlogP: 5.7136 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944527 | Sterimol/B1: 2.35493 | Sterimol/B2: 3.85378 | Sterimol/B3: 4.9468 | |||
| Sterimol/B4: 10.2854 | Sterimol/L: 17.9853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.364 | Positive charged surface: 479.127 | Negative charged surface: 216.237 | Volume: 396.375 | |||
| Hydrophobic surface: 619.729 | Hydrophilic surface: 75.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.