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CHEMBRIDGE-ZINC02896769

 MMsINC code: MMs00737988
Type: Neutral
Formula: C28H24N2O2
SMILES:   O(C)c1ccccc1\C=N\c1ccc(cc1)-c1ccc(\N=C\c2ccccc2OC)cc1
InChI:   InChI=1/C28H24N2O2/c1-31-27-9-5-3-7-23(27)19-29-25-15-11-21(12-16-25)22-13-17-26(18-14-22)30-20-24-8-4-6-10-28(24)32-2/h3-20H,1-2H3/b29-19+,30-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -7.7615  SlogP: 6.872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304321  Sterimol/B1: 2.13293  Sterimol/B2: 2.1447  Sterimol/B3: 5.5417
  Sterimol/B4: 5.96452  Sterimol/L: 24.7159 
 
 Surface and Volume Properties
  Accessible surface: 769.102  Positive charged surface: 495.301  Negative charged surface: 264.076  Volume: 430.125
  Hydrophobic surface: 739.094  Hydrophilic surface: 30.008
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.