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| SMILES: | O=C(NC(C(=O)N1CCCC1C(=O)[O-])C)c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C19H23N3O4/c1-11-6-7-14-13(9-11)10-16(21(14)3)17(23)20-12(2)18(24)22-8-4-5-15(22)19(25)26/h6-7,9-10,12,15H,4-5,8H2,1-3H3,(H,20,23)(H,25,26)/p-1/t12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.1105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.402 g/mol | logS: -3.54422 | SlogP: 0.70512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449713 | Sterimol/B1: 2.88882 | Sterimol/B2: 3.61609 | Sterimol/B3: 4.28198 | |||
| Sterimol/B4: 7.34779 | Sterimol/L: 18.0018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.827 | Positive charged surface: 378.604 | Negative charged surface: 231.05 | Volume: 340.875 | |||
| Hydrophobic surface: 462.442 | Hydrophilic surface: 152.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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