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IBS-ZINC05197560

 MMsINC code: MMs01928801
Type: Neutral
Formula: C20H19ClN2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C20H19ClN2O2/c1-12(2)11-25-16-8-9-17(18(24)10-16)20-19(13(3)22-23-20)14-4-6-15(21)7-5-14/h4-10,24H,1,11H2,2-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=95.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -5.89177  SlogP: 5.36602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719282  Sterimol/B1: 2.79575  Sterimol/B2: 4.67153  Sterimol/B3: 4.7826
  Sterimol/B4: 7.57881  Sterimol/L: 16.4349 
 
 Surface and Volume Properties
  Accessible surface: 620.088  Positive charged surface: 348.468  Negative charged surface: 271.619  Volume: 341
  Hydrophobic surface: 471.686  Hydrophilic surface: 148.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.