 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C20H28N2O3/c1-3-18(23)22-17(14-25-20(22)11-7-8-15(2)12-20)19(24)21-13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H,21,24)/t15-,17-,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=209.673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.455 g/mol | logS: -4.14052 | SlogP: 3.113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0973616 | Sterimol/B1: 2.17294 | Sterimol/B2: 4.13462 | Sterimol/B3: 4.53242 | |||
| Sterimol/B4: 7.93683 | Sterimol/L: 16.7113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.467 | Positive charged surface: 424.317 | Negative charged surface: 179.149 | Volume: 343 | |||
| Hydrophobic surface: 519.226 | Hydrophilic surface: 84.241 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.