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| SMILES: | O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC[NH2+]CC(O)C(O )C(O)C(O)CO |
| InChI: | InChI=1/C24H28N4O7/c29-12-18(31)23(33)22(32)17(30)11-25-9-10-35-28-20-14-6-2-4-8-16(14)26-21(20)19-13-5-1-3-7-15(13)27-24(19)34/h1-8,17-18,22-23,25-26,29-33H,9-12H2,(H,27,34)/p+1/b21-19-,28-20+/t17-,18+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=132.853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.517 g/mol | logS: -3.29228 | SlogP: -1.8045 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0972226 | Sterimol/B1: 2.78062 | Sterimol/B2: 3.82082 | Sterimol/B3: 5.25166 | |||
| Sterimol/B4: 11.1654 | Sterimol/L: 20.1847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.677 | Positive charged surface: 532.176 | Negative charged surface: 245.501 | Volume: 445.625 | |||
| Hydrophobic surface: 496.405 | Hydrophilic surface: 281.272 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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