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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C19H25N3O4/c1-13(2)17(18(25)20-11-7-3-4-10-16(23)24)22-12-21-15-9-6-5-8-14(15)19(22)26/h5-6,8-9,12-13,17H,3-4,7,10-11H2,1-2H3,(H,20,25)(H,23,24)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.9038 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.418 g/mol | logS: -3.62858 | SlogP: 1.2533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0592263 | Sterimol/B1: 2.54672 | Sterimol/B2: 3.35052 | Sterimol/B3: 3.85131 | |||
| Sterimol/B4: 9.32541 | Sterimol/L: 19.2144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.477 | Positive charged surface: 404.7 | Negative charged surface: 242.777 | Volume: 350.125 | |||
| Hydrophobic surface: 440.053 | Hydrophilic surface: 207.424 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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