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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NNC(=O)C([NH3+])C(C)C |
| InChI: | InChI=1/C22H28N4O4/c1-15(2)19(23)21(28)26-25-20(27)18(13-16-9-5-3-6-10-16)24-22(29)30-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14,23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)/p+1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.5974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.498 g/mol | logS: -4.29198 | SlogP: 1.20437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0862886 | Sterimol/B1: 3.25365 | Sterimol/B2: 4.43839 | Sterimol/B3: 6.72097 | |||
| Sterimol/B4: 7.5567 | Sterimol/L: 17.3237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.966 | Positive charged surface: 483.671 | Negative charged surface: 277.295 | Volume: 410 | |||
| Hydrophobic surface: 550.838 | Hydrophilic surface: 210.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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