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APOLLO-ZINC00162512

 MMsINC code: MMs00046702
Type: Neutral
Formula: C22H18N4
SMILES:   n1nc(NN)c(c(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H18N4/c23-24-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(25-26-22)18-14-8-3-9-15-18/h1-15H,23H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -7.37957  SlogP: 4.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110787  Sterimol/B1: 2.52854  Sterimol/B2: 3.48982  Sterimol/B3: 3.54527
  Sterimol/B4: 9.68623  Sterimol/L: 14.401 
 
 Surface and Volume Properties
  Accessible surface: 568.019  Positive charged surface: 340.971  Negative charged surface: 222.074  Volume: 337.75
  Hydrophobic surface: 443.85  Hydrophilic surface: 124.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.