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| SMILES: | Fc1ccc(cc1)CNC(=O)c1cc(C(=O)NC2CCN(CC2)C(OCC)=O)c(cc1)CO |
| InChI: | InChI=1/C24H28FN3O5/c1-2-33-24(32)28-11-9-20(10-12-28)27-23(31)21-13-17(5-6-18(21)15-29)22(30)26-14-16-3-7-19(25)8-4-16/h3-8,13,20,29H,2,9-12,14-15H2,1H3,(H,26,30)(H,27,31) |
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Potential Energy Epot(MMFF94)=47.4504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.502 g/mol | logS: -4.53403 | SlogP: 3.1315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500723 | Sterimol/B1: 2.22362 | Sterimol/B2: 2.5786 | Sterimol/B3: 6.43875 | |||
| Sterimol/B4: 9.49816 | Sterimol/L: 23.5233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.018 | Positive charged surface: 527.256 | Negative charged surface: 261.762 | Volume: 426.5 | |||
| Hydrophobic surface: 605.028 | Hydrophilic surface: 183.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.