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CHEMBRIDGE-ZINC00239582

 MMsINC code: MMs00597525
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1cn[nH]c1-c1ccc(OC)cc1O)c1ccc(cc1)CCC
InChI:   InChI=1/C19H20N2O3/c1-3-4-13-5-7-14(8-6-13)24-18-12-20-21-19(18)16-10-9-15(23-2)11-17(16)22/h5-12,22H,3-4H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=84.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.1916  SlogP: 4.53567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608454  Sterimol/B1: 3.01368  Sterimol/B2: 3.92875  Sterimol/B3: 4.02401
  Sterimol/B4: 7.01904  Sterimol/L: 18.7752 
 
 Surface and Volume Properties
  Accessible surface: 606.297  Positive charged surface: 426.615  Negative charged surface: 179.682  Volume: 318.875
  Hydrophobic surface: 477.292  Hydrophilic surface: 129.005
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.