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| SMILES: | o1nc(C)c(COc2cc(ccc2)C(=O)NC2CCCCC2C)c1C |
| InChI: | InChI=1/C20H26N2O3/c1-13-7-4-5-10-19(13)21-20(23)16-8-6-9-17(11-16)24-12-18-14(2)22-25-15(18)3/h6,8-9,11,13,19H,4-5,7,10,12H2,1-3H3,(H,21,23)/t13-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.0891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.439 g/mol | logS: -4.29533 | SlogP: 4.44534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067201 | Sterimol/B1: 2.17523 | Sterimol/B2: 3.73842 | Sterimol/B3: 4.81404 | |||
| Sterimol/B4: 7.09468 | Sterimol/L: 17.5602 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.8 | Positive charged surface: 394.252 | Negative charged surface: 235.548 | Volume: 344.25 | |||
| Hydrophobic surface: 548.505 | Hydrophilic surface: 81.295 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.