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IBS-ZINC00534728

 MMsINC code: MMs01749017
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1ccccc1-c1c(n[nH]c1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C19H20N2O3/c1-4-24-13-9-10-14(16(22)11-13)19-18(12(2)20-21-19)15-7-5-6-8-17(15)23-3/h5-11,22H,4H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=112.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.02189  SlogP: 4.16502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154876  Sterimol/B1: 4.69006  Sterimol/B2: 4.94719  Sterimol/B3: 5.20948
  Sterimol/B4: 6.46645  Sterimol/L: 15.1738 
 
 Surface and Volume Properties
  Accessible surface: 582.328  Positive charged surface: 411.736  Negative charged surface: 170.592  Volume: 315.875
  Hydrophobic surface: 449.712  Hydrophilic surface: 132.616
 
 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.