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ASINEX-ZINC00023743

 MMsINC code: MMs00059355
Type: Neutral
Formula: C15H15N2+
SMILES:   [nH+]1c2n(cc1-c1ccc(cc1)C)C=CC(=C2)C
InChI:   InChI=1/C15H14N2/c1-11-3-5-13(6-4-11)14-10-17-8-7-12(2)9-15(17)16-14/h3-10H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.299 g/mol  logS: -3.79083  SlogP: 3.16522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140856  Sterimol/B1: 2.47085  Sterimol/B2: 2.53442  Sterimol/B3: 3.36948
  Sterimol/B4: 4.55695  Sterimol/L: 15.64 
 
 Surface and Volume Properties
  Accessible surface: 471.935  Positive charged surface: 322.643  Negative charged surface: 149.292  Volume: 237.5
  Hydrophobic surface: 400.135  Hydrophilic surface: 71.8
 
 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


MMs00059356
ASINEX-ZINC00023743