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CHEMBRIDGE-ZINC02838864

 MMsINC code: MMs00723673
Type: Neutral
Formula: C18H18N2O3
SMILES:   o1nc(nc1CCCOc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18N2O3/c1-21-15-11-9-14(10-12-15)18-19-17(23-20-18)8-5-13-22-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3

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Potential Energy
Epot(MMFF94)=85.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -5.31563  SlogP: 3.75677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318779  Sterimol/B1: 2.23501  Sterimol/B2: 3.17688  Sterimol/B3: 4.10583
  Sterimol/B4: 6.41332  Sterimol/L: 20.9401 
 
 Surface and Volume Properties
  Accessible surface: 604.056  Positive charged surface: 387.316  Negative charged surface: 216.74  Volume: 302.875
  Hydrophobic surface: 538.747  Hydrophilic surface: 65.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.