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NCID-ZINC01603135

 MMsINC code: MMs02255881
Type: Neutral
Formula: C27H22N2O2
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)Cc1ccc(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C27H22N2O2/c30-26-7-3-1-5-22(26)18-28-24-13-9-20(10-14-24)17-21-11-15-25(16-12-21)29-19-23-6-2-4-8-27(23)31/h1-16,18-19,30-31H,17H2/b28-18+,29-19+

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Potential Energy
Epot(MMFF94)=122.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -6.62684  SlogP: 6.18977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439845  Sterimol/B1: 3.17665  Sterimol/B2: 3.78355  Sterimol/B3: 4.70089
  Sterimol/B4: 6.44951  Sterimol/L: 22.9551 
 
 Surface and Volume Properties
  Accessible surface: 738.234  Positive charged surface: 445.523  Negative charged surface: 292.711  Volume: 410.625
  Hydrophobic surface: 635.046  Hydrophilic surface: 103.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.