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ASINEX-ZINC04453109

 MMsINC code: MMs00336975
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1c3c([nH]c1)c(ccc3)CC)/C#N)cccc2
InChI:   InChI=1/C20H16N4/c1-2-13-6-5-7-16-15(12-22-19(13)16)10-14(11-21)20-23-17-8-3-4-9-18(17)24-20/h3-10,12,22H,2H2,1H3,(H,23,24)/p+1/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.21184  SlogP: 4.08985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968183  Sterimol/B1: 2.79416  Sterimol/B2: 3.87027  Sterimol/B3: 4.2078
  Sterimol/B4: 9.22164  Sterimol/L: 14.4056 
 
 Surface and Volume Properties
  Accessible surface: 575.596  Positive charged surface: 338.956  Negative charged surface: 234.301  Volume: 314.75
  Hydrophobic surface: 406.703  Hydrophilic surface: 168.893
 
 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


MMs00336976
ASINEX-ZINC04453109