 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(c1ccccc1)c1ccccc1)C1(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2) CCCCC1 |
| InChI: | InChI=1/C36H33N3O2/c40-34(30-25-32(26-15-5-1-6-16-26)37-31-22-12-11-21-29(30)31)39-36(23-13-4-14-24-36)35(41)38-33(27-17-7-2-8-18-27)28-19-9-3-10-20-28/h1-3,5-12,15-22,25,33H,4,13-14,23-24H2,(H,38,41)(H,39,40) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=158.873 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.679 g/mol | logS: -9.69424 | SlogP: 7.3358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.322911 | Sterimol/B1: 2.30751 | Sterimol/B2: 6.19153 | Sterimol/B3: 8.12742 | |||
| Sterimol/B4: 9.3959 | Sterimol/L: 18.2282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.713 | Positive charged surface: 494.254 | Negative charged surface: 350.093 | Volume: 540 | |||
| Hydrophobic surface: 809.194 | Hydrophilic surface: 44.519 | |||||
| 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: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.