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PUBCHEM-ZINC05520395

 MMsINC code: MMs03295915
Type: Neutral
Formula: C20H22N6
SMILES:   n1nn(c2c1cccc2)CCC\C=C\CCCn1nnc2c1cccc2
InChI:   InChI=1/C20H22N6/c1(3-9-15-25-19-13-7-5-11-17(19)21-23-25)2-4-10-16-26-20-14-8-6-12-18(20)22-24-26/h1-2,5-8,11-14H,3-4,9-10,15-16H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.438 g/mol  logS: -3.8109  SlogP: 4.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478049  Sterimol/B1: 2.98222  Sterimol/B2: 3.43858  Sterimol/B3: 5.05337
  Sterimol/B4: 5.38302  Sterimol/L: 20.8623 
 
 Surface and Volume Properties
  Accessible surface: 664.419  Positive charged surface: 374.8  Negative charged surface: 289.619  Volume: 350.625
  Hydrophobic surface: 523.022  Hydrophilic surface: 141.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.