 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C20H25N3O2/c1-2-22-12-6-10-17(22)14-21-19(24)15-23-13-7-11-18(23)20(25)16-8-4-3-5-9-16/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3,(H,21,24)/p+1/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.447 g/mol | logS: -2.8735 | SlogP: 1.1689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105928 | Sterimol/B1: 2.47333 | Sterimol/B2: 2.93207 | Sterimol/B3: 5.51189 | |||
| Sterimol/B4: 8.32751 | Sterimol/L: 15.2908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.226 | Positive charged surface: 422.942 | Negative charged surface: 205.284 | Volume: 351.125 | |||
| Hydrophobic surface: 523.446 | Hydrophilic surface: 104.78 | |||||
| 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 | ||||
|
