 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CCCCC1CC |
| InChI: | InChI=1/C23H31N3O2/c1-2-20-12-6-7-15-25(20)17-9-14-24-22(27)18-26-16-8-13-21(26)23(28)19-10-4-3-5-11-19/h3-5,8,10-11,13,16,20H,2,6-7,9,12,14-15,17-18H2,1H3,(H,24,27)/p+1/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=45.6702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.528 g/mol | logS: -3.47881 | SlogP: 2.3392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493107 | Sterimol/B1: 2.82561 | Sterimol/B2: 2.95657 | Sterimol/B3: 4.74666 | |||
| Sterimol/B4: 8.85516 | Sterimol/L: 17.9429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.599 | Positive charged surface: 486.378 | Negative charged surface: 224.221 | Volume: 403.375 | |||
| Hydrophobic surface: 607.876 | Hydrophilic surface: 102.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
