 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1cccnc1 |
| InChI: | InChI=1/C19H22N2O3/c1-2-24-16-9-7-14(8-10-16)18(15-5-3-11-20-13-15)21-12-4-6-17(21)19(22)23/h3,5,7-11,13,17-18H,2,4,6,12H2,1H3,(H,22,23)/p+1/t17-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.3446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.404 g/mol | logS: -2.66751 | SlogP: 1.7971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129473 | Sterimol/B1: 3.68322 | Sterimol/B2: 4.18934 | Sterimol/B3: 5.89672 | |||
| Sterimol/B4: 6.60678 | Sterimol/L: 15.234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.438 | Positive charged surface: 414.207 | Negative charged surface: 173.232 | Volume: 329.875 | |||
| Hydrophobic surface: 463.172 | Hydrophilic surface: 124.266 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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 | ||||
|
