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ENAMINE-ZINC06550258

 MMsINC code: MMs01671020
Type: Neutral
Formula: C14H20N6O
SMILES:   O1CN2Cc3c(n(nc3)CC)N(Cc3c2n(nc3)CC)C1
InChI:   InChI=1/C14H20N6O/c1-3-19-13-11(5-15-19)7-18-10-21-9-17(13)8-12-6-16-20(4-2)14(12)18/h5-6H,3-4,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.355 g/mol  logS: -0.76952  SlogP: 2.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167419  Sterimol/B1: 2.55118  Sterimol/B2: 4.28588  Sterimol/B3: 4.93106
  Sterimol/B4: 5.59307  Sterimol/L: 13.8789 
 
 Surface and Volume Properties
  Accessible surface: 481.94  Positive charged surface: 391.074  Negative charged surface: 90.8656  Volume: 275
  Hydrophobic surface: 367.506  Hydrophilic surface: 114.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.