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| SMILES: | O=C1NC(=NC=2NCC(NC1=2)CCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/p-2/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.0839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.447 g/mol | logS: -3.25181 | SlogP: -3.958 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060119 | Sterimol/B1: 2.36803 | Sterimol/B2: 2.78417 | Sterimol/B3: 6.12195 | |||
| Sterimol/B4: 7.92637 | Sterimol/L: 19.0867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.225 | Positive charged surface: 465.521 | Negative charged surface: 279.704 | Volume: 400.875 | |||
| Hydrophobic surface: 292.244 | Hydrophilic surface: 452.981 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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