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| SMILES: | Fc1ccccc1Cn1c2c(ccc(c2)C)c(CNCC2OCCC2)c1C(O)=O |
| InChI: | InChI=1/C23H25FN2O3/c1-15-8-9-18-19(13-25-12-17-6-4-10-29-17)22(23(27)28)26(21(18)11-15)14-16-5-2-3-7-20(16)24/h2-3,5,7-9,11,17,25H,4,6,10,12-14H2,1H3,(H,27,28)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.462 g/mol | logS: -4.66343 | SlogP: 4.63672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0568533 | Sterimol/B1: 2.34433 | Sterimol/B2: 3.40533 | Sterimol/B3: 3.66405 | |||
| Sterimol/B4: 10.1121 | Sterimol/L: 17.9666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.446 | Positive charged surface: 448.373 | Negative charged surface: 211.147 | Volume: 381.25 | |||
| Hydrophobic surface: 560.003 | Hydrophilic surface: 103.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.