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IBS-ZINC05123817

 MMsINC code: MMs01923908
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(CC)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C18H18N2O2/c1-3-22-14-9-10-15(16(21)11-14)18-17(12(2)19-20-18)13-7-5-4-6-8-13/h4-11,21H,3H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=79.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.97151  SlogP: 4.15642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836429  Sterimol/B1: 3.04425  Sterimol/B2: 4.30021  Sterimol/B3: 5.45475
  Sterimol/B4: 5.95351  Sterimol/L: 15.3156 
 
 Surface and Volume Properties
  Accessible surface: 550.45  Positive charged surface: 356.867  Negative charged surface: 193.583  Volume: 292.625
  Hydrophobic surface: 417  Hydrophilic surface: 133.45
 
 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.