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ASINEX-ZINC04413531

 MMsINC code: MMs00334296
Type: Neutral
Formula: C22H22ClFN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccc(F)cc1)CNCc1cccnc1
InChI:   InChI=1/C22H22ClFN2O2/c1-2-27-21-11-18(14-26-13-17-4-3-9-25-12-17)10-20(23)22(21)28-15-16-5-7-19(24)8-6-16/h3-12,26H,2,13-15H2,1H3

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Potential Energy
Epot(MMFF94)=88.9901 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: 0.0624276  Sterimol/B1: 2.44139  Sterimol/B2: 4.1704  Sterimol/B3: 4.3103
  Sterimol/B4: 9.50024  Sterimol/L: 19.8715 
 
 Surface and Volume Properties
  Accessible surface: 699.208  Positive charged surface: 429.629  Negative charged surface: 269.578  Volume: 377.5
  Hydrophobic surface: 624.216  Hydrophilic surface: 74.992
 
 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


MMs00334297
ASINEX-ZINC04413531