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ENAMINE-ZINC03263663

MMsINC code: MMs01338236

Type: Neutral
Formula: C22H18N2O
SMILES:   Oc1ccccc1-c1n(nc(c1)-c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H18N2O/c25-22-14-8-7-13-19(22)21-15-20(18-11-5-2-6-12-18)23-24(21)16-17-9-3-1-4-10-17/h1-15,25H,16H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.399 g/mol  logS: -5.91124  SlogP: 5.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645604  Sterimol/B1: 2.20209  Sterimol/B2: 3.60006  Sterimol/B3: 3.80906
  Sterimol/B4: 11.2775  Sterimol/L: 15.0879 
 
 Surface and Volume Properties
  Accessible surface: 588.705  Positive charged surface: 327.516  Negative charged surface: 261.188  Volume: 329.625
  Hydrophobic surface: 532.213  Hydrophilic surface: 56.492
 
 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.