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| SMILES: | Brc1cc(\C=N/NC(=O)C23CC4CC(C2)CCC(C3)C4)c(O)cc1 |
| InChI: | InChI=1/C19H23BrN2O2/c20-16-3-4-17(23)15(7-16)11-21-22-18(24)19-8-12-1-2-13(9-19)6-14(5-12)10-19/h3-4,7,11-14,23H,1-2,5-6,8-10H2,(H,22,24)/b21-11-/t12-,13+,14-,19- |
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Potential Energy Epot(MMFF94)=132.679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.309 g/mol | logS: -6.41178 | SlogP: 4.2113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130806 | Sterimol/B1: 2.85647 | Sterimol/B2: 3.7682 | Sterimol/B3: 4.38362 | |||
| Sterimol/B4: 6.93224 | Sterimol/L: 14.0005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.024 | Positive charged surface: 339.423 | Negative charged surface: 201.601 | Volume: 332 | |||
| Hydrophobic surface: 425.43 | Hydrophilic surface: 115.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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