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PUBCHEM-ZINC05193847

MMsINC code: MMs03222665

Type: Neutral
Formula: C23H23N3O
SMILES:   O(CC=C)c1ccc(N\C(=N/Cc2ccccc2)\Nc2ccccc2)cc1
InChI:   InChI=1/C23H23N3O/c1-2-17-27-22-15-13-21(14-16-22)26-23(25-20-11-7-4-8-12-20)24-18-19-9-5-3-6-10-19/h2-16H,1,17-18H2,(H2,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -5.66133  SlogP: 5.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806663  Sterimol/B1: 3.27476  Sterimol/B2: 4.34172  Sterimol/B3: 5.01944
  Sterimol/B4: 7.67041  Sterimol/L: 18.2098 
 
 Surface and Volume Properties
  Accessible surface: 672.915  Positive charged surface: 391.442  Negative charged surface: 281.472  Volume: 369.25
  Hydrophobic surface: 574.719  Hydrophilic surface: 98.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.