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ASINEX-ZINC06677929

 MMsINC code: MMs00442327
Type: Neutral
Formula: C13H15N2+
SMILES:   [NH3+]C(c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C13H14N2/c1-10-4-6-11(7-5-10)13(14)12-3-2-8-15-9-12/h2-9,13H,14H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -2.00909  SlogP: 1.81682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144725  Sterimol/B1: 2.93192  Sterimol/B2: 3.45666  Sterimol/B3: 3.71258
  Sterimol/B4: 5.18067  Sterimol/L: 13.2166 
 
 Surface and Volume Properties
  Accessible surface: 434.945  Positive charged surface: 304.177  Negative charged surface: 130.768  Volume: 216.625
  Hydrophobic surface: 357.395  Hydrophilic surface: 77.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00442328
ASINEX-ZINC06677929