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PUBCHEM-ZINC05908157

 MMsINC code: MMs03439709
Type: Neutral
Formula: C28H23N2O2+
SMILES:   O(C)c1ccc(-[n+]2c(c([nH]c2-c2ccc(O)cc2)-c2ccccc2)-c2ccccc2)c
c1
InChI:   InChI=1/C28H22N2O2/c1-32-25-18-14-23(15-19-25)30-27(21-10-6-3-7-11-21)26(20-8-4-2-5-9-20)29-28(30)22-12-16-24(31)17-13-22/h2-19H,1H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.504 g/mol  logS: -8.84703  SlogP: 6.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871349  Sterimol/B1: 2.51714  Sterimol/B2: 2.52664  Sterimol/B3: 4.4307
  Sterimol/B4: 10.842  Sterimol/L: 15.7138 
 
 Surface and Volume Properties
  Accessible surface: 690.795  Positive charged surface: 449.488  Negative charged surface: 241.307  Volume: 419.625
  Hydrophobic surface: 601.974  Hydrophilic surface: 88.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.