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| SMILES: | O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C24H26N2O2/c1-16-7-3-5-9-21(16)26-24(27)20-15-23(17-11-13-18(28-2)14-12-17)25-22-10-6-4-8-19(20)22/h4,6,8,10-16,21H,3,5,7,9H2,1-2H3,(H,26,27)/t16-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=101.15 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.484 g/mol | logS: -6.23802 | SlogP: 5.2189 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0950041 | Sterimol/B1: 2.02329 | Sterimol/B2: 4.24 | Sterimol/B3: 6.83024 | |||
| Sterimol/B4: 9.98837 | Sterimol/L: 14.7396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.589 | Positive charged surface: 420.348 | Negative charged surface: 219.884 | Volume: 381 | |||
| Hydrophobic surface: 583.056 | Hydrophilic surface: 67.533 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.