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ASINEX-ZINC00711692

 MMsINC code: MMs00151795
Type: Neutral
Formula: C22H18N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N)=C(C#N)C(c1ccc(cc1)C(C)C)=C2C#N
InChI:   InChI=1/C22H17N5/c1-13(2)14-7-9-15(10-8-14)20-16(11-23)21(25)27-19-6-4-3-5-18(19)26-22(27)17(20)12-24/h3-10,13H,25H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.421 g/mol  logS: -6.5087  SlogP: 3.67767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350926  Sterimol/B1: 3.34364  Sterimol/B2: 4.1106  Sterimol/B3: 4.56907
  Sterimol/B4: 6.35128  Sterimol/L: 18.1869 
 
 Surface and Volume Properties
  Accessible surface: 617.752  Positive charged surface: 377.172  Negative charged surface: 240.581  Volume: 350
  Hydrophobic surface: 369.748  Hydrophilic surface: 248.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00151796
ASINEX-ZINC00711692