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| SMILES: | O=C(NC(C(CC)C)C(=O)[O-])C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C16H22N2O3/c1-3-10(2)14(16(20)21)18-15(19)13-8-11-6-4-5-7-12(11)9-17-13/h4-7,10,13-14,17H,3,8-9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.9812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.355 g/mol | logS: -2.98408 | SlogP: 0.24807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667799 | Sterimol/B1: 2.62129 | Sterimol/B2: 2.9622 | Sterimol/B3: 4.19052 | |||
| Sterimol/B4: 6.9273 | Sterimol/L: 15.9086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.792 | Positive charged surface: 328.388 | Negative charged surface: 209.404 | Volume: 291.5 | |||
| Hydrophobic surface: 367.359 | Hydrophilic surface: 170.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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