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CHEMDIV-ZINC06753110

 MMsINC code: MMs01016280
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(Cc1nc2c(n1CC=C)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C18H18N2O2/c1-3-11-20-17-10-5-4-9-16(17)19-18(20)13-22-15-8-6-7-14(12-15)21-2/h3-10,12H,1,11,13H2,2H3

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Potential Energy
Epot(MMFF94)=74.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -3.8953  SlogP: 4.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803941  Sterimol/B1: 2.36302  Sterimol/B2: 5.04104  Sterimol/B3: 5.34997
  Sterimol/B4: 5.39478  Sterimol/L: 16.9238 
 
 Surface and Volume Properties
  Accessible surface: 563.839  Positive charged surface: 354.55  Negative charged surface: 209.289  Volume: 298.625
  Hydrophobic surface: 467.327  Hydrophilic surface: 96.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.