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ASINEX-ZINC00044922

 MMsINC code: MMs00063785
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCc1ccccc1)=CC(C)=C2C#N
InChI:   InChI=1/C20H16N4/c1-14-11-19(22-13-15-7-3-2-4-8-15)24-18-10-6-5-9-17(18)23-20(24)16(14)12-21/h2-11,22H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.01377  SlogP: 3.62068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053796  Sterimol/B1: 2.11652  Sterimol/B2: 3.31699  Sterimol/B3: 3.62169
  Sterimol/B4: 10.4573  Sterimol/L: 16.0596 
 
 Surface and Volume Properties
  Accessible surface: 564.473  Positive charged surface: 331.94  Negative charged surface: 232.533  Volume: 316
  Hydrophobic surface: 438.074  Hydrophilic surface: 126.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00063786
ASINEX-ZINC00044922