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PUBCHEM-ZINC06822826

 MMsINC code: MMs03868127
Type: Neutral
Formula: C26H27N2O2+
SMILES:   O(CC)c1ccc(cc1OC)C\[N+](\C)=C\1/Nc2c(cccc2)C(=C/1)c1ccccc1
InChI:   InChI=1/C26H26N2O2/c1-4-30-24-15-14-19(16-25(24)29-3)18-28(2)26-17-22(20-10-6-5-7-11-20)21-12-8-9-13-23(21)27-26/h5-17H,4,18H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -6.15294  SlogP: 5.27579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156366  Sterimol/B1: 2.66302  Sterimol/B2: 5.50751  Sterimol/B3: 6.20411
  Sterimol/B4: 6.93587  Sterimol/L: 17.0354 
 
 Surface and Volume Properties
  Accessible surface: 677.573  Positive charged surface: 477.419  Negative charged surface: 200.153  Volume: 410.25
  Hydrophobic surface: 585.913  Hydrophilic surface: 91.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.