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| SMILES: | O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O -] |
| InChI: | InChI=1/C25H22N2O4/c1-14-6-11-18-19(12-14)24(29)27(23(18)28)16-9-7-15(8-10-16)22-13-20(25(30)31)17-4-2-3-5-21(17)26-22/h2-5,7-10,13-14,18-19H,6,11-12H2,1H3,(H,30,31)/p-1/t14-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.7164 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.453 g/mol | logS: -6.8417 | SlogP: 3.1909 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.044806 | Sterimol/B1: 2.1195 | Sterimol/B2: 4.27391 | Sterimol/B3: 5.52745 | |||
| Sterimol/B4: 6.33262 | Sterimol/L: 19.9899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.37 | Positive charged surface: 372.203 | Negative charged surface: 292.323 | Volume: 385.875 | |||
| Hydrophobic surface: 498.199 | Hydrophilic surface: 176.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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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