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| SMILES: | O(CC#N)c1ccc(cc1)C1Nc2c(cc(cc2)C(=O)[O-])C2C1C1CC2CC1 |
| InChI: | InChI=1/C23H22N2O3/c24-9-10-28-17-6-3-13(4-7-17)22-21-15-2-1-14(11-15)20(21)18-12-16(23(26)27)5-8-19(18)25-22/h3-8,12,14-15,20-22,25H,1-2,10-11H2,(H,26,27)/p-1/t14-,15+,20+,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.432 g/mol | logS: -6.05105 | SlogP: 3.34448 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140661 | Sterimol/B1: 3.84531 | Sterimol/B2: 4.39827 | Sterimol/B3: 5.45193 | |||
| Sterimol/B4: 6.75836 | Sterimol/L: 16.7634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.971 | Positive charged surface: 372.145 | Negative charged surface: 248.826 | Volume: 359.125 | |||
| Hydrophobic surface: 413.174 | Hydrophilic surface: 207.797 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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