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| SMILES: | O=C1N(CC2CCC(CC2)C(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C21H25N3O5/c25-18(23-11-3-6-17(23)20(27)28)14-9-7-13(8-10-14)12-24-19(26)15-4-1-2-5-16(15)22-21(24)29/h1-2,4-5,13-14,17H,3,6-12H2,(H,22,29)(H,27,28)/p-1/t13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.8617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.439 g/mol | logS: -3.49589 | SlogP: 1.2216 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108325 | Sterimol/B1: 2.38256 | Sterimol/B2: 2.90938 | Sterimol/B3: 5.52803 | |||
| Sterimol/B4: 7.10526 | Sterimol/L: 17.5995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.355 | Positive charged surface: 403.877 | Negative charged surface: 239.478 | Volume: 369 | |||
| Hydrophobic surface: 453.535 | Hydrophilic surface: 189.82 | |||||
| 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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