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CHEMBLOCK-ZINC03124506

 MMsINC code: MMs00536948
Type: Neutral
Formula: C28H24N2O2
SMILES:   O(C)c1ccc(cc1)\C=N/c1ccccc1-c1ccccc1\N=C/c1ccc(OC)cc1
InChI:   InChI=1/C28H24N2O2/c1-31-23-15-11-21(12-16-23)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)30-20-22-13-17-24(32-2)18-14-22/h3-20H,1-2H3/b29-19-,30-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.034 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: 0.222506  Sterimol/B1: 2.31878  Sterimol/B2: 3.7531  Sterimol/B3: 6.38915
  Sterimol/B4: 8.31135  Sterimol/L: 15.7235 
 
 Surface and Volume Properties
  Accessible surface: 656.145  Positive charged surface: 472.391  Negative charged surface: 183.753  Volume: 418.25
  Hydrophobic surface: 591.984  Hydrophilic surface: 64.161
 
 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.