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| SMILES: | O(CCNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1cc(ccc1C)C)C |
| InChI: | InChI=1/C22H28N4O4/c1-16-7-8-17(2)18(14-16)26(15-21(28)24-12-13-30-3)22(29)10-9-20(27)25-19-6-4-5-11-23-19/h4-8,11,14H,9-10,12-13,15H2,1-3H3,(H,24,28)(H,23,25,27) |
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Potential Energy Epot(MMFF94)=96.5195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.49 g/mol | logS: -3.24397 | SlogP: 2.21294 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0848254 | Sterimol/B1: 2.04916 | Sterimol/B2: 2.85785 | Sterimol/B3: 7.46734 | |||
| Sterimol/B4: 8.96643 | Sterimol/L: 21.5978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.967 | Positive charged surface: 551.034 | Negative charged surface: 203.933 | Volume: 403.625 | |||
| Hydrophobic surface: 627.873 | Hydrophilic surface: 127.094 | |||||
| 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.