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ASINEX-ZINC00184095

 MMsINC code: MMs00087279
Type: Neutral
Formula: C19H17N2+
SMILES:   [nH+]1c2c(n(Cc3c4c(ccc3)cccc4)c1C)cccc2
InChI:   InChI=1/C19H16N2/c1-14-20-18-11-4-5-12-19(18)21(14)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.359 g/mol  logS: -5.31227  SlogP: 4.23172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13496  Sterimol/B1: 2.20831  Sterimol/B2: 2.2918  Sterimol/B3: 4.69117
  Sterimol/B4: 6.92349  Sterimol/L: 15.4363 
 
 Surface and Volume Properties
  Accessible surface: 503.75  Positive charged surface: 300.472  Negative charged surface: 197.491  Volume: 286.875
  Hydrophobic surface: 456.566  Hydrophilic surface: 47.184
 
 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


MMs00087280
ASINEX-ZINC00184095