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| SMILES: | O=C([O-])c1ccc(cc1)C1Nc2c(cc(cc2)CC)C2C1CC=C2 |
| InChI: | InChI=1/C21H21NO2/c1-2-13-6-11-19-18(12-13)16-4-3-5-17(16)20(22-19)14-7-9-15(10-8-14)21(23)24/h3-4,6-12,16-17,20,22H,2,5H2,1H3,(H,23,24)/p-1/t16-,17+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.8754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.396 g/mol | logS: -4.83957 | SlogP: 3.53447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11663 | Sterimol/B1: 3.48853 | Sterimol/B2: 4.22877 | Sterimol/B3: 4.5094 | |||
| Sterimol/B4: 6.77013 | Sterimol/L: 16.981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.934 | Positive charged surface: 336.923 | Negative charged surface: 238.011 | Volume: 321.25 | |||
| Hydrophobic surface: 411.851 | Hydrophilic surface: 163.083 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | 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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