 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1CNC(=O)C[NH2+]C1CCCc2c1cccc2 |
| InChI: | InChI=1/C17H20N2O2/c20-17(19-11-14-7-4-10-21-14)12-18-16-9-3-6-13-5-1-2-8-15(13)16/h1-2,4-5,7-8,10,16,18H,3,6,9,11-12H2,(H,19,20)/p+1/t16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=32.3816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.367 g/mol | logS: -3.69389 | SlogP: 1.89867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0340024 | Sterimol/B1: 2.98369 | Sterimol/B2: 3.18744 | Sterimol/B3: 3.46091 | |||
| Sterimol/B4: 6.86294 | Sterimol/L: 17.6241 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.088 | Positive charged surface: 358.998 | Negative charged surface: 203.09 | Volume: 292.875 | |||
| Hydrophobic surface: 481.159 | Hydrophilic surface: 80.929 | |||||
| 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 | ||||
|
