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PUBCHEM-ZINC05735239

 MMsINC code: MMs03365259
Type: Neutral
Formula: C22H17N2O+
SMILES:   O=C(C[n+]1ccc(nc1)-c1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C22H17N2O/c25-22(18-7-2-1-3-8-18)15-24-13-12-21(23-16-24)20-11-10-17-6-4-5-9-19(17)14-20/h1-14,16H,15H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.391 g/mol  logS: -6.52967  SlogP: 4.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343418  Sterimol/B1: 3.53549  Sterimol/B2: 3.63455  Sterimol/B3: 3.80011
  Sterimol/B4: 4.60081  Sterimol/L: 20.449 
 
 Surface and Volume Properties
  Accessible surface: 596.856  Positive charged surface: 333.467  Negative charged surface: 246.312  Volume: 327.125
  Hydrophobic surface: 517.431  Hydrophilic surface: 79.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.