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IBS-ZINC02239265

 MMsINC code: MMs01812759
Type: Neutral
Formula: C22H21N6+
SMILES:   [nH+]1c2n(nc(c2c(-c2ccc(N(C)C)cc2)c(C#N)c1N)C)-c1ccccc1
InChI:   InChI=1/C22H20N6/c1-14-19-20(15-9-11-16(12-10-15)27(2)3)18(13-23)21(24)25-22(19)28(26-14)17-7-5-4-6-8-17/h4-12H,1-3H3,(H2,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.452 g/mol  logS: -6.39025  SlogP: 3.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551422  Sterimol/B1: 2.52283  Sterimol/B2: 3.45392  Sterimol/B3: 3.9133
  Sterimol/B4: 8.69845  Sterimol/L: 18.5093 
 
 Surface and Volume Properties
  Accessible surface: 640.398  Positive charged surface: 438.131  Negative charged surface: 198.332  Volume: 369.375
  Hydrophobic surface: 498.501  Hydrophilic surface: 141.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01812760
IBS-ZINC02239265