 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccccc1C[NH2+]C1CCCCC1C |
| InChI: | InChI=1/C15H23NO/c1-12-7-3-5-9-14(12)16-11-13-8-4-6-10-15(13)17-2/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3/p+1/t12-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.5537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 234.363 g/mol | logS: -2.82428 | SlogP: 2.6037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12806 | Sterimol/B1: 2.27445 | Sterimol/B2: 3.42894 | Sterimol/B3: 5.49841 | |||
| Sterimol/B4: 5.75328 | Sterimol/L: 14.3572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.778 | Positive charged surface: 374.263 | Negative charged surface: 109.515 | Volume: 261.625 | |||
| Hydrophobic surface: 454.981 | Hydrophilic surface: 28.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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 | ||||
|
