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PHARMEK-ZINC00494046

 MMsINC code: MMs02617845
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C)c1cc(CC)c(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChI:   InChI=1/C20H22N2O3/c1-5-13-10-16(25-4)11-17(23)19(13)20-18(12(2)21-22-20)14-6-8-15(24-3)9-7-14/h6-11,23H,5H2,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=106.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.68382  SlogP: 4.33729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208064  Sterimol/B1: 3.04748  Sterimol/B2: 4.1687  Sterimol/B3: 5.28648
  Sterimol/B4: 8.86943  Sterimol/L: 13.0729 
 
 Surface and Volume Properties
  Accessible surface: 595.873  Positive charged surface: 446.976  Negative charged surface: 148.898  Volume: 336.125
  Hydrophobic surface: 475.371  Hydrophilic surface: 120.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.