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ENAMINE-ZINC03055250

 MMsINC code: MMs01289291
Type: Neutral
Formula: C22H18N2O
SMILES:   Oc1ccccc1-c1c(n(nc1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H18N2O/c1-16-21(19-14-8-9-15-20(19)25)22(17-10-4-2-5-11-17)24(23-16)18-12-6-3-7-13-18/h2-15,25H,1H3

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Potential Energy
Epot(MMFF94)=110.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -6.31179  SlogP: 5.22032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123146  Sterimol/B1: 2.37522  Sterimol/B2: 3.93395  Sterimol/B3: 4.03422
  Sterimol/B4: 9.9643  Sterimol/L: 15.1878 
 
 Surface and Volume Properties
  Accessible surface: 561.012  Positive charged surface: 320.3  Negative charged surface: 240.712  Volume: 329.875
  Hydrophobic surface: 513.371  Hydrophilic surface: 47.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.