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| SMILES: | Fc1ccccc1-c1nc(NC2CCCCC2C)c2c(n1)cccc2 |
| InChI: | InChI=1/C21H22FN3/c1-14-8-2-6-12-18(14)23-21-16-10-4-7-13-19(16)24-20(25-21)15-9-3-5-11-17(15)22/h3-5,7,9-11,13-14,18H,2,6,8,12H2,1H3,(H,23,24,25)/t14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.7603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.426 g/mol | logS: -6.89569 | SlogP: 5.4265 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122006 | Sterimol/B1: 2.06844 | Sterimol/B2: 4.79018 | Sterimol/B3: 6.7991 | |||
| Sterimol/B4: 8.09271 | Sterimol/L: 14.6928 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.451 | Positive charged surface: 365.1 | Negative charged surface: 203.686 | Volume: 334.25 | |||
| Hydrophobic surface: 531.332 | Hydrophilic surface: 49.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.