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SIAL-ZINC03070181

 MMsINC code: MMs03914855
Type: Ionized
Formula: C13H24N+
SMILES:   [NH+]1(CCCCC1)C\C(=C\CC(C)=C)\C
InChI:   InChI=1/C13H23N/c1-12(2)7-8-13(3)11-14-9-5-4-6-10-14/h8H,1,4-7,9-11H2,2-3H3/p+1/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.38986  SlogP: 1.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205586  Sterimol/B1: 2.54209  Sterimol/B2: 3.0756  Sterimol/B3: 4.78598
  Sterimol/B4: 6.13249  Sterimol/L: 11.9359 
 
 Surface and Volume Properties
  Accessible surface: 455.907  Positive charged surface: 351.379  Negative charged surface: 104.529  Volume: 238.625
  Hydrophobic surface: 390.625  Hydrophilic surface: 65.282
 
 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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Parent related molecule:


MMs03914854
SIAL-ZINC03070181