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ASINEX-ZINC04170639

 MMsINC code: MMs00314686
Type: Neutral
Formula: C21H18N5+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1cn(nc1)-c1cc(C)c(cc1)C)/C#N)cccc2
InChI:   InChI=1/C21H17N5/c1-14-7-8-18(9-15(14)2)26-13-16(12-23-26)10-17(11-22)21-24-19-5-3-4-6-20(19)25-21/h3-10,12-13H,1-2H3,(H,24,25)/p+1/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.41 g/mol  logS: -5.348  SlogP: 3.84872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010927  Sterimol/B1: 2.48264  Sterimol/B2: 3.03944  Sterimol/B3: 3.11072
  Sterimol/B4: 6.1068  Sterimol/L: 20.1367 
 
 Surface and Volume Properties
  Accessible surface: 628.754  Positive charged surface: 358.705  Negative charged surface: 270.049  Volume: 342.125
  Hydrophobic surface: 481.685  Hydrophilic surface: 147.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00314687
ASINEX-ZINC04170639