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| SMILES: | O(C(=O)c1ccc(NC(=O)c2c3CCCCc3nc3c2cccc3)cc1)CC |
| InChI: | InChI=1/C23H22N2O3/c1-2-28-23(27)15-11-13-16(14-12-15)24-22(26)21-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)21/h3,5,7,9,11-14H,2,4,6,8,10H2,1H3,(H,24,26) |
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Potential Energy Epot(MMFF94)=95.7866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.44 g/mol | logS: -5.74116 | SlogP: 4.54254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044885 | Sterimol/B1: 2.47613 | Sterimol/B2: 4.7505 | Sterimol/B3: 5.00963 | |||
| Sterimol/B4: 7.36723 | Sterimol/L: 18.667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.826 | Positive charged surface: 418.139 | Negative charged surface: 227.975 | Volume: 363.25 | |||
| Hydrophobic surface: 540.754 | Hydrophilic surface: 109.072 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.