 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccccc1CC([NH2+]C1CCCCNC1=O)C |
| InChI: | InChI=1/C16H24N2O2/c1-12(11-13-7-3-4-9-15(13)20-2)18-14-8-5-6-10-17-16(14)19/h3-4,7,9,12,14,18H,5-6,8,10-11H2,1-2H3,(H,17,19)/p+1/t12-,14+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.1254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.388 g/mol | logS: -2.46677 | SlogP: 0.85827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.454931 | Sterimol/B1: 2.21208 | Sterimol/B2: 4.43631 | Sterimol/B3: 4.81637 | |||
| Sterimol/B4: 8.28333 | Sterimol/L: 11.2296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.754 | Positive charged surface: 376.24 | Negative charged surface: 121.514 | Volume: 292.875 | |||
| Hydrophobic surface: 418.37 | Hydrophilic surface: 79.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
