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ASINEX-ZINC04413539

 MMsINC code: MMs00334304
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)CNCc1cccnc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-10-17(13-25-12-16-3-2-8-24-11-16)9-19(22)21(20)27-14-15-4-6-18(23)7-5-15/h2-11,25H,12-14H2,1H3

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Potential Energy
Epot(MMFF94)=91.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -4.53307  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610079  Sterimol/B1: 2.27795  Sterimol/B2: 4.10923  Sterimol/B3: 4.39109
  Sterimol/B4: 8.29711  Sterimol/L: 19.8918 
 
 Surface and Volume Properties
  Accessible surface: 676.843  Positive charged surface: 428.181  Negative charged surface: 248.662  Volume: 361.625
  Hydrophobic surface: 620.908  Hydrophilic surface: 55.935
 
 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


MMs00334305
ASINEX-ZINC04413539