 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCC[NH+]1CCCCC1CC)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1 |
| InChI: | InChI=1/C28H37N3O/c1-4-25-13-8-9-17-30(25)18-10-16-29-28(32)24-14-15-27-26(19-24)21(2)22(3)31(27)20-23-11-6-5-7-12-23/h5-7,11-12,14-15,19,25H,4,8-10,13,16-18,20H2,1-3H3,(H,29,32)/p+1/t25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.1822 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.632 g/mol | logS: -5.31508 | SlogP: 4.54014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0467453 | Sterimol/B1: 3.37293 | Sterimol/B2: 3.76779 | Sterimol/B3: 4.4582 | |||
| Sterimol/B4: 6.9222 | Sterimol/L: 22.1216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 788.486 | Positive charged surface: 550.264 | Negative charged surface: 232.762 | Volume: 468.75 | |||
| Hydrophobic surface: 703.03 | Hydrophilic surface: 85.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
