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| SMILES: | O=C1NC(=Nc2ncc(nc12)CCCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C21H23N7O6/c22-21-27-17-16(19(32)28-21)25-13(10-24-17)2-1-9-23-12-5-3-11(4-6-12)18(31)26-14(20(33)34)7-8-15(29)30/h3-6,10,14,23H,1-2,7-9H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/p-2/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.6607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.442 g/mol | logS: -2.80948 | SlogP: -2.41073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0310971 | Sterimol/B1: 2.31475 | Sterimol/B2: 2.41257 | Sterimol/B3: 6.23214 | |||
| Sterimol/B4: 6.98139 | Sterimol/L: 23.9117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.542 | Positive charged surface: 450.169 | Negative charged surface: 318.373 | Volume: 409 | |||
| Hydrophobic surface: 320.611 | Hydrophilic surface: 447.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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