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ASINEX-ZINC00572610

 MMsINC code: MMs00140058
Type: Neutral
Formula: C16H17N2+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CC)cccc2
InChI:   InChI=1/C16H16N2/c1-2-16-17-14-10-6-7-11-15(14)18(16)12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.326 g/mol  logS: -3.63616  SlogP: 3.33247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160417  Sterimol/B1: 2.21362  Sterimol/B2: 3.27764  Sterimol/B3: 3.64881
  Sterimol/B4: 8.14808  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 476.369  Positive charged surface: 300.425  Negative charged surface: 175.944  Volume: 253.75
  Hydrophobic surface: 412.017  Hydrophilic surface: 64.352
 
 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


MMs00140059
ASINEX-ZINC00572610