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PUBCHEM-ZINC03158179

 MMsINC code: MMs03002827
Type: Neutral
Formula: C28H20N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccccc1\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C28H20N2O2/c31-27-15-13-19-7-1-3-9-21(19)23(27)17-29-25-11-5-6-12-26(25)30-18-24-22-10-4-2-8-20(22)14-16-28(24)32/h1-18,31-32H/b29-17+,30-18+

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Potential Energy
Epot(MMFF94)=154.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.48 g/mol  logS: -8.26622  SlogP: 6.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613961  Sterimol/B1: 3.04213  Sterimol/B2: 4.02007  Sterimol/B3: 4.67161
  Sterimol/B4: 8.1204  Sterimol/L: 19.4181 
 
 Surface and Volume Properties
  Accessible surface: 706.033  Positive charged surface: 386.828  Negative charged surface: 297.011  Volume: 406.25
  Hydrophobic surface: 632.634  Hydrophilic surface: 73.399
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.