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PUBCHEM-ZINC06796993

 MMsINC code: MMs03864048
Type: Neutral
Formula: C28H24N2O2
SMILES:   Oc1ccc(cc1\C(=N/N=C(\c1cc(ccc1O)C)/c1ccccc1)\c1ccccc1)C
InChI:   InChI=1/C28H24N2O2/c1-19-13-15-25(31)23(17-19)27(21-9-5-3-6-10-21)29-30-28(22-11-7-4-8-12-22)24-18-20(2)14-16-26(24)32/h3-18,31-32H,1-2H3/b29-27-,30-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -7.85024  SlogP: 6.00464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084953  Sterimol/B1: 4.16311  Sterimol/B2: 4.32699  Sterimol/B3: 6.12305
  Sterimol/B4: 7.5769  Sterimol/L: 16.5261 
 
 Surface and Volume Properties
  Accessible surface: 700.573  Positive charged surface: 413.603  Negative charged surface: 286.97  Volume: 421.5
  Hydrophobic surface: 641.217  Hydrophilic surface: 59.356
 
 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.