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PUBCHEM-ZINC05479219

 MMsINC code: MMs03281038
Type: Neutral
Formula: C14H22N4
SMILES:   [nH]1nc(cc1CC(C)C)-c1n[nH]c(c1)CC(C)C
InChI:   InChI=1/C14H22N4/c1-9(2)5-11-7-13(17-15-11)14-8-12(16-18-14)6-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -3.71214  SlogP: 3.19674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573577  Sterimol/B1: 3.06737  Sterimol/B2: 3.54992  Sterimol/B3: 3.96749
  Sterimol/B4: 4.02658  Sterimol/L: 16.6779 
 
 Surface and Volume Properties
  Accessible surface: 524.92  Positive charged surface: 380.908  Negative charged surface: 144.012  Volume: 264.25
  Hydrophobic surface: 316.857  Hydrophilic surface: 208.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.