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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCN3CCN(CC3)c3ccccc3)c2nc1 |
| InChI: | InChI=1/C21H26N7O4/c29-10-15-17(30)18(31)21(32-15)28-13-24-16-19(22-11-23-20(16)28)25-12-26-6-8-27(9-7-26)14-4-2-1-3-5-14/h1-5,11,13,15,17-18,21,29-30H,6-10,12H2,(H,22,23,25)/q-1/t15-,17+,18+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.8369 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.484 g/mol | logS: -2.58376 | SlogP: 0.1631 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0392526 | Sterimol/B1: 2.837 | Sterimol/B2: 2.96301 | Sterimol/B3: 5.25751 | |||
| Sterimol/B4: 6.56402 | Sterimol/L: 22.2474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.388 | Positive charged surface: 525.69 | Negative charged surface: 195.698 | Volume: 405.75 | |||
| Hydrophobic surface: 498.379 | Hydrophilic surface: 223.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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