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PUBCHEM-ZINC05974977

 MMsINC code: MMs03470668
Type: Neutral
Formula: C22H18Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(OCc1c2c(ccc1)cccc2)Cn1ccnc1
InChI:   InChI=1/C22H18Cl2N2O/c23-18-8-9-20(21(24)12-18)22(13-26-11-10-25-15-26)27-14-17-6-3-5-16-4-1-2-7-19(16)17/h1-12,15,22H,13-14H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.305 g/mol  logS: -6.90801  SlogP: 6.9295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966448  Sterimol/B1: 2.78542  Sterimol/B2: 4.99292  Sterimol/B3: 5.25266
  Sterimol/B4: 6.50567  Sterimol/L: 16.9345 
 
 Surface and Volume Properties
  Accessible surface: 617.657  Positive charged surface: 297.593  Negative charged surface: 309.85  Volume: 365.375
  Hydrophobic surface: 586.218  Hydrophilic surface: 31.439
 
 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.