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| SMILES: | O=C(NNc1ncc(cc1)CCCC)CCC(NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C16H24N4O4/c1-3-4-5-12-6-8-14(17-10-12)19-20-15(22)9-7-13(16(23)24)18-11(2)21/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,17,19)(H,18,21)(H,20,22)(H,23,24)/p-1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.5117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.384 g/mol | logS: -2.56342 | SlogP: -0.09793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0268919 | Sterimol/B1: 2.4329 | Sterimol/B2: 3.88522 | Sterimol/B3: 4.25216 | |||
| Sterimol/B4: 6.79007 | Sterimol/L: 19.8843 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.536 | Positive charged surface: 418.625 | Negative charged surface: 227.911 | Volume: 325.25 | |||
| Hydrophobic surface: 409.504 | Hydrophilic surface: 237.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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