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CHEMBLOCK-ZINC02192474

 MMsINC code: MMs00530365
Type: Neutral
Formula: C21H23F3N2O3
SMILES:   FC(F)(F)Oc1cc2c([nH]c(C)c2CCNCc2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C21H23F3N2O3/c1-13-17(18-10-16(29-21(22,23)24)6-7-19(18)26-13)8-9-25-12-14-4-5-15(27-2)11-20(14)28-3/h4-7,10-11,25-26H,8-9,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.42 g/mol  logS: -4.84813  SlogP: 5.41069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244389  Sterimol/B1: 2.20011  Sterimol/B2: 2.72186  Sterimol/B3: 3.56156
  Sterimol/B4: 10.2217  Sterimol/L: 18.8578 
 
 Surface and Volume Properties
  Accessible surface: 691.149  Positive charged surface: 442.92  Negative charged surface: 243.233  Volume: 368.25
  Hydrophobic surface: 511.338  Hydrophilic surface: 179.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00530366
CHEMBLOCK-ZINC02192474