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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2cc3nc(N)c(nc3cc2)-c2c cccc2)cc1 |
| InChI: | InChI=1/C27H25N5O5/c28-25-24(17-4-2-1-3-5-17)30-20-11-6-16(14-22(20)31-25)15-29-19-9-7-18(8-10-19)26(35)32-21(27(36)37)12-13-23(33)34/h1-11,14,21,29H,12-13,15H2,(H2,28,31)(H,32,35)(H,33,34)(H,36,37)/p-2/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=141.955 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.511 g/mol | logS: -5.41816 | SlogP: 1.1359 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0284478 | Sterimol/B1: 4.21089 | Sterimol/B2: 4.23919 | Sterimol/B3: 4.48257 | |||
| Sterimol/B4: 5.9514 | Sterimol/L: 25.1177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.479 | Positive charged surface: 446.44 | Negative charged surface: 375.734 | Volume: 460 | |||
| Hydrophobic surface: 498.554 | Hydrophilic surface: 324.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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