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ENAMINE-ZINC05447138

 MMsINC code: MMs01615243
Type: Neutral
Formula: C20H20N4
SMILES:   n1nc(NN=C2CCCCC2)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C20H20N4/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(24-22-19)23-21-16-11-5-2-6-12-16/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.408 g/mol  logS: -5.68825  SlogP: 5.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279681  Sterimol/B1: 3.01676  Sterimol/B2: 3.04204  Sterimol/B3: 3.3953
  Sterimol/B4: 7.44314  Sterimol/L: 17.8791 
 
 Surface and Volume Properties
  Accessible surface: 590.563  Positive charged surface: 344.772  Negative charged surface: 231.682  Volume: 317.25
  Hydrophobic surface: 522.393  Hydrophilic surface: 68.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.