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CHEMBRIDGE-ZINC04813225

 MMsINC code: MMs00789994
Type: Tautomer
Formula: C22H18N2
SMILES:   n1c2c(n(Cc3ccccc3)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C22H18N2/c1-3-9-18(10-4-1)15-16-22-23-20-13-7-8-14-21(20)24(22)17-19-11-5-2-6-12-19/h1-16H,17H2/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.4 g/mol  logS: -5.54559  SlogP: 5.5214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670533  Sterimol/B1: 2.18427  Sterimol/B2: 2.29956  Sterimol/B3: 4.94381
  Sterimol/B4: 9.71742  Sterimol/L: 15.8594 
 
 Surface and Volume Properties
  Accessible surface: 577.814  Positive charged surface: 305.62  Negative charged surface: 272.195  Volume: 326.375
  Hydrophobic surface: 548.445  Hydrophilic surface: 29.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00789993
CHEMBRIDGE-ZINC04813225