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ASINEX-ZINC05008381

 MMsINC code: MMs00435450
Type: Neutral
Formula: C13H24N+
SMILES:   [NH2+]1CCCCC1(CC(C)=C)CC(C)=C
InChI:   InChI=1/C13H23N/c1-11(2)9-13(10-12(3)4)7-5-6-8-14-13/h14H,1,3,5-10H2,2,4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.13124  SlogP: 2.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219433  Sterimol/B1: 3.31283  Sterimol/B2: 3.40024  Sterimol/B3: 3.5923
  Sterimol/B4: 7.48821  Sterimol/L: 10.9696 
 
 Surface and Volume Properties
  Accessible surface: 420.78  Positive charged surface: 301.619  Negative charged surface: 119.161  Volume: 238
  Hydrophobic surface: 339.254  Hydrophilic surface: 81.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00435451
ASINEX-ZINC05008381