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| SMILES: | O(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cc(ccc1C(C)C)C |
| InChI: | InChI=1/C25H32N2O3/c1-17(2)20-14-13-18(3)15-23(20)30-16-24(28)27-22-12-8-7-11-21(22)25(29)26-19-9-5-4-6-10-19/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,26,29)(H,27,28) |
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Potential Energy Epot(MMFF94)=101.108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.542 g/mol | logS: -6.71379 | SlogP: 5.19842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0433259 | Sterimol/B1: 2.21597 | Sterimol/B2: 2.56552 | Sterimol/B3: 5.21413 | |||
| Sterimol/B4: 11.4295 | Sterimol/L: 18.8353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.43 | Positive charged surface: 513.902 | Negative charged surface: 237.528 | Volume: 419.25 | |||
| Hydrophobic surface: 649.876 | Hydrophilic surface: 101.554 | |||||
| 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.