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CHEMDIV-ZINC04095364

 MMsINC code: MMs00925700
Type: Neutral
Formula: C14H20N4
SMILES:   [nH]1nc2nc(c3CCCCc3c2c1N)CCCC
InChI:   InChI=1/C14H20N4/c1-2-3-8-11-9-6-4-5-7-10(9)12-13(15)17-18-14(12)16-11/h2-8H2,1H3,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.342 g/mol  logS: -4.78705  SlogP: 2.76141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796513  Sterimol/B1: 2.18071  Sterimol/B2: 4.36087  Sterimol/B3: 4.78774
  Sterimol/B4: 5.7512  Sterimol/L: 14.3101 
 
 Surface and Volume Properties
  Accessible surface: 472.512  Positive charged surface: 337.398  Negative charged surface: 129.912  Volume: 249
  Hydrophobic surface: 315.594  Hydrophilic surface: 156.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.