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PUBCHEM-ZINC02450710

 MMsINC code: MMs02887982
Type: Neutral
Formula: C22H20N5+
SMILES:   [n+]12c([nH]c3c1cccc3)c(c1c(CCCC1)c2NCc1cccnc1)C#N
InChI:   InChI=1/C22H19N5/c23-12-18-16-7-1-2-8-17(16)21(25-14-15-6-5-11-24-13-15)27-20-10-4-3-9-19(20)26-22(18)27/h3-6,9-11,13H,1-2,7-8,14H2,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.437 g/mol  logS: -5.92958  SlogP: 3.93052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124137  Sterimol/B1: 2.44092  Sterimol/B2: 4.1899  Sterimol/B3: 5.38027
  Sterimol/B4: 6.87838  Sterimol/L: 13.8737 
 
 Surface and Volume Properties
  Accessible surface: 549.617  Positive charged surface: 382.697  Negative charged surface: 166.921  Volume: 343.75
  Hydrophobic surface: 410.977  Hydrophilic surface: 138.64
 
 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: no related molecules available.