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CHEMDIV-ZINC00239564

 MMsINC code: MMs00845127
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC)c(C)c1O)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-4-23-16-11-10-15(18(22)12(16)2)17-19(13(3)20-21-17)24-14-8-6-5-7-9-14/h5-11,22H,4H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=101.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.48831  SlogP: 4.59014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959169  Sterimol/B1: 2.96061  Sterimol/B2: 4.55374  Sterimol/B3: 4.83777
  Sterimol/B4: 6.7931  Sterimol/L: 14.8024 
 
 Surface and Volume Properties
  Accessible surface: 583.383  Positive charged surface: 385.1  Negative charged surface: 198.283  Volume: 318.625
  Hydrophobic surface: 468.6  Hydrophilic surface: 114.783
 
 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.