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| SMILES: | O=C(Nc1nn(c2nc3c(cc12)cccc3)CCC)CCCC(=O)[O-] |
| InChI: | InChI=1/C18H20N4O3/c1-2-10-22-18-13(11-12-6-3-4-7-14(12)19-18)17(21-22)20-15(23)8-5-9-16(24)25/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,24,25)(H,20,21,23)/p-1 |
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Potential Energy Epot(MMFF94)=38.8759 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.375 g/mol | logS: -4.65144 | SlogP: 2.1196 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0201795 | Sterimol/B1: 2.1684 | Sterimol/B2: 2.44162 | Sterimol/B3: 3.21343 | |||
| Sterimol/B4: 11.3122 | Sterimol/L: 18.3946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.094 | Positive charged surface: 382.257 | Negative charged surface: 229.13 | Volume: 321.625 | |||
| Hydrophobic surface: 426.986 | Hydrophilic surface: 195.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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