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| SMILES: | O=C1NC(=O)N(CCc2ccccc2)C(NC(=O)CNc2ccc(NC(=O)C)cc2)=C1 |
| InChI: | InChI=1/C22H23N5O4/c1-15(28)24-18-9-7-17(8-10-18)23-14-21(30)25-19-13-20(29)26-22(31)27(19)12-11-16-5-3-2-4-6-16/h2-10,13,23H,11-12,14H2,1H3,(H,24,28)(H,25,30)(H,26,29,31) |
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Potential Energy Epot(MMFF94)=83.2373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.457 g/mol | logS: -4.46401 | SlogP: 1.80897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435198 | Sterimol/B1: 3.29196 | Sterimol/B2: 3.49622 | Sterimol/B3: 6.97239 | |||
| Sterimol/B4: 7.22588 | Sterimol/L: 19.0339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.439 | Positive charged surface: 418.117 | Negative charged surface: 294.322 | Volume: 392.75 | |||
| Hydrophobic surface: 482.616 | Hydrophilic surface: 229.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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.