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| SMILES: | O(CC(O)Cn1c2c(nc1NC(Cc1ccccc1)C(=O)[O-])N(C)C(=O)N(C)C2=O)c1 cc(ccc1)C |
| InChI: | InChI=1/C26H29N5O6/c1-16-8-7-11-19(12-16)37-15-18(32)14-31-21-22(29(2)26(36)30(3)23(21)33)28-25(31)27-20(24(34)35)13-17-9-5-4-6-10-17/h4-12,18,20,32H,13-15H2,1-3H3,(H,27,28)(H,34,35)/p-1/t18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.7906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.539 g/mol | logS: -5.28829 | SlogP: 1.31269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0886091 | Sterimol/B1: 3.2587 | Sterimol/B2: 5.05083 | Sterimol/B3: 5.52769 | |||
| Sterimol/B4: 9.49286 | Sterimol/L: 19.1801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.544 | Positive charged surface: 506.239 | Negative charged surface: 286.304 | Volume: 471.625 | |||
| Hydrophobic surface: 619.481 | Hydrophilic surface: 173.063 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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