 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1c2CCCc2nc2c1cccc2)C[NH2+]C(C)C |
| InChI: | InChI=1/C17H21N3O/c1-11(2)18-10-16(21)20-17-12-6-3-4-8-14(12)19-15-9-5-7-13(15)17/h3-4,6,8,11,18H,5,7,9-10H2,1-2H3,(H,19,20,21)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=70.7839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.383 g/mol | logS: -3.14607 | SlogP: 1.63374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389297 | Sterimol/B1: 2.24734 | Sterimol/B2: 4.32028 | Sterimol/B3: 4.86571 | |||
| Sterimol/B4: 7.05074 | Sterimol/L: 15.7656 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.31 | Positive charged surface: 387.085 | Negative charged surface: 160.975 | Volume: 292 | |||
| Hydrophobic surface: 448.949 | Hydrophilic surface: 105.361 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
