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ENAMINE-ZINC03292369

 MMsINC code: MMs01353942
Type: Neutral
Formula: C22H20Cl2N4
SMILES:   Cl\C(=C(/Cl)\C=C(/Nc1nc(NCc2ccccc2)c2c(n1)cccc2)\C=C)\C
InChI:   InChI=1/C22H20Cl2N4/c1-3-17(13-19(24)15(2)23)26-22-27-20-12-8-7-11-18(20)21(28-22)25-14-16-9-5-4-6-10-16/h3-13H,1,14H2,2H3,(H2,25,26,27,28)/b17-13-,19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.336 g/mol  logS: -7.65068  SlogP: 6.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135259  Sterimol/B1: 2.37683  Sterimol/B2: 2.49462  Sterimol/B3: 6.44632
  Sterimol/B4: 10.3957  Sterimol/L: 18.268 
 
 Surface and Volume Properties
  Accessible surface: 687.906  Positive charged surface: 358.076  Negative charged surface: 324.546  Volume: 384.625
  Hydrophobic surface: 621.546  Hydrophilic surface: 66.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.