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| SMILES: | O=C1N(C(CC(C)C)C(=O)NC(C(C)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C19H25N3O5/c1-10(2)9-14(16(23)21-15(11(3)4)18(25)26)22-17(24)12-7-5-6-8-13(12)20-19(22)27/h5-8,10-11,14-15H,9H2,1-4H3,(H,20,27)(H,21,23)(H,25,26)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.7672 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.417 g/mol | logS: -4.55094 | SlogP: 0.9797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130747 | Sterimol/B1: 2.09291 | Sterimol/B2: 3.90166 | Sterimol/B3: 4.06093 | |||
| Sterimol/B4: 9.85083 | Sterimol/L: 15.4257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.023 | Positive charged surface: 362.216 | Negative charged surface: 255.807 | Volume: 356.5 | |||
| Hydrophobic surface: 389.287 | Hydrophilic surface: 228.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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