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PUBCHEM-ZINC06870237

 MMsINC code: MMs03884047
Type: Neutral
Formula: C22H22ClFN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1F)CNCc1ccncc1
InChI:   InChI=1/C22H22ClFN2O2/c1-2-27-21-12-17(14-26-13-16-7-9-25-10-8-16)11-19(23)22(21)28-15-18-5-3-4-6-20(18)24/h3-12,26H,2,13-15H2,1H3

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Potential Energy
Epot(MMFF94)=88.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.881 g/mol  logS: -4.86028  SlogP: 5.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762843  Sterimol/B1: 2.43181  Sterimol/B2: 4.11281  Sterimol/B3: 4.3897
  Sterimol/B4: 9.51569  Sterimol/L: 19.3613 
 
 Surface and Volume Properties
  Accessible surface: 710.159  Positive charged surface: 447.637  Negative charged surface: 262.522  Volume: 380.75
  Hydrophobic surface: 639.715  Hydrophilic surface: 70.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03884048
PUBCHEM-ZINC06870237