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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)C1CCC1)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C20H25N3O4/c1-12(21-19(24)13-4-2-5-13)18-22-16-10-14(20(25)26)7-8-17(16)23(18)11-15-6-3-9-27-15/h7-8,10,12-13,15H,2-6,9,11H2,1H3,(H,21,24)(H,25,26)/p-1/t12-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.4741 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.429 g/mol | logS: -3.7527 | SlogP: 1.918 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136886 | Sterimol/B1: 2.07502 | Sterimol/B2: 6.8469 | Sterimol/B3: 6.85596 | |||
| Sterimol/B4: 7.36265 | Sterimol/L: 16.0499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.307 | Positive charged surface: 293.309 | Negative charged surface: 186.028 | Volume: 355.5 | |||
| Hydrophobic surface: 490.094 | Hydrophilic surface: 158.213 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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