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PUBCHEM-ZINC05584820

 MMsINC code: MMs03314410
Type: Neutral
Formula: C24H24N4
SMILES:   n1nn(c2c1cccc2)\C(\N(c1ccccc1)c1ccccc1)=C\CCCC
InChI:   InChI=1/C24H24N4/c1-2-3-6-19-24(28-23-18-12-11-17-22(23)25-26-28)27(20-13-7-4-8-14-20)21-15-9-5-10-16-21/h4-5,7-19H,2-3,6H2,1H3/b24-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -6.77663  SlogP: 6.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4188  Sterimol/B1: 2.05582  Sterimol/B2: 4.39469  Sterimol/B3: 6.72058
  Sterimol/B4: 10.5376  Sterimol/L: 14.6926 
 
 Surface and Volume Properties
  Accessible surface: 645.798  Positive charged surface: 366.459  Negative charged surface: 279.339  Volume: 381.75
  Hydrophobic surface: 570.053  Hydrophilic surface: 75.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.