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ASINEX-ZINC04964294

 MMsINC code: MMs00413802
Type: Neutral
Formula: C12H15N2+
SMILES:   [nH+]1c2c(cccc2)c(N)c(C)c1CC
InChI:   InChI=1/C12H14N2/c1-3-10-8(2)12(13)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H2,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -2.34554  SlogP: 2.10689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529117  Sterimol/B1: 2.09122  Sterimol/B2: 3.00012  Sterimol/B3: 3.44266
  Sterimol/B4: 6.15836  Sterimol/L: 11.9867 
 
 Surface and Volume Properties
  Accessible surface: 399.274  Positive charged surface: 265.795  Negative charged surface: 127.943  Volume: 201.5
  Hydrophobic surface: 310.236  Hydrophilic surface: 89.038
 
 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


MMs00413803
ASINEX-ZINC04964294