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CHEMBRIDGE-ZINC04813225

 MMsINC code: MMs00789993
Type: Neutral
Formula: C22H19N2+
SMILES:   [nH+]1c2c(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/p+1/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.408 g/mol  logS: -5.5212  SlogP: 4.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841181  Sterimol/B1: 2.15767  Sterimol/B2: 2.96349  Sterimol/B3: 5.03289
  Sterimol/B4: 8.92162  Sterimol/L: 16.1397 
 
 Surface and Volume Properties
  Accessible surface: 577.089  Positive charged surface: 337.969  Negative charged surface: 239.12  Volume: 331.75
  Hydrophobic surface: 533.756  Hydrophilic surface: 43.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00789994
CHEMBRIDGE-ZINC04813225