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NCID-ZINC01565446

 MMsINC code: MMs02226993
Type: Neutral
Formula: C12H24N+
SMILES:   [NH+](C\C=C(/CCC=C(C)C)\C)(C)C
InChI:   InChI=1/C12H23N/c1-11(2)7-6-8-12(3)9-10-13(4)5/h7,9H,6,8,10H2,1-5H3/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.47493  SlogP: 1.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850834  Sterimol/B1: 2.08105  Sterimol/B2: 3.39957  Sterimol/B3: 3.524
  Sterimol/B4: 6.7789  Sterimol/L: 14.1059 
 
 Surface and Volume Properties
  Accessible surface: 468.831  Positive charged surface: 376.116  Negative charged surface: 92.7144  Volume: 234
  Hydrophobic surface: 384.923  Hydrophilic surface: 83.908
 
 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


MMs02226994
NCID-ZINC01565446