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ASINEX-ZINC05008374

 MMsINC code: MMs00435443
Type: Neutral
Formula: C22H18Cl2N2O
SMILES:   Clc1ccccc1N1N=C(CC1c1ccc(Cl)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H18Cl2N2O/c1-27-18-12-8-15(9-13-18)20-14-22(16-6-10-17(23)11-7-16)26(25-20)21-5-3-2-4-19(21)24/h2-13,22H,14H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=127.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.305 g/mol  logS: -6.69891  SlogP: 6.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926331  Sterimol/B1: 3.83715  Sterimol/B2: 4.60245  Sterimol/B3: 5.93261
  Sterimol/B4: 6.44412  Sterimol/L: 16.8504 
 
 Surface and Volume Properties
  Accessible surface: 651.297  Positive charged surface: 338.056  Negative charged surface: 313.24  Volume: 369.25
  Hydrophobic surface: 634.815  Hydrophilic surface: 16.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.