 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)c1cc2C=C(CN(C(=O)Nc3ccccc3)C3CCCCC3)C(=O)Nc2cc1 |
| InChI: | InChI=1/C25H29N3O3/c1-2-31-22-13-14-23-18(16-22)15-19(24(29)27-23)17-28(21-11-7-4-8-12-21)25(30)26-20-9-5-3-6-10-20/h3,5-6,9-10,13-16,21H,2,4,7-8,11-12,17H2,1H3,(H,26,30)(H,27,29) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=98.7002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.525 g/mol | logS: -5.80517 | SlogP: 5.2876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860126 | Sterimol/B1: 3.82566 | Sterimol/B2: 5.00992 | Sterimol/B3: 6.18079 | |||
| Sterimol/B4: 6.87325 | Sterimol/L: 18.0432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.402 | Positive charged surface: 470.483 | Negative charged surface: 237.918 | Volume: 412.5 | |||
| Hydrophobic surface: 608.482 | Hydrophilic surface: 99.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.