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| SMILES: | O=C(Nc1ccc(cc1)-c1nn(nn1)CC(=O)NCc1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C23H26N6O2/c30-21(24-15-17-7-3-1-4-8-17)16-29-27-22(26-28-29)18-11-13-20(14-12-18)25-23(31)19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15-16H2,(H,24,30)(H,25,31) |
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Potential Energy Epot(MMFF94)=79.2435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.501 g/mol | logS: -5.91221 | SlogP: 3.7081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0237575 | Sterimol/B1: 3.36324 | Sterimol/B2: 3.51567 | Sterimol/B3: 3.92654 | |||
| Sterimol/B4: 5.83712 | Sterimol/L: 25.639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.483 | Positive charged surface: 476.686 | Negative charged surface: 270.798 | Volume: 403.5 | |||
| Hydrophobic surface: 601.701 | Hydrophilic surface: 145.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.