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IBS-ZINC02339306

 MMsINC code: MMs01836804
Type: Neutral
Formula: C12H22N+
SMILES:   [N+](CC1(C2CC(C1)C=C2)C)(C)(C)C
InChI:   InChI=1/C12H22N/c1-12(9-13(2,3)4)8-10-5-6-11(12)7-10/h5-6,10-11H,7-9H2,1-4H3/q+1/t10-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -0.98305  SlogP: 2.2949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289139  Sterimol/B1: 2.14104  Sterimol/B2: 3.42159  Sterimol/B3: 3.60417
  Sterimol/B4: 5.996  Sterimol/L: 10.5451 
 
 Surface and Volume Properties
  Accessible surface: 376.922  Positive charged surface: 321.169  Negative charged surface: 55.7526  Volume: 206.125
  Hydrophobic surface: 292.38  Hydrophilic surface: 84.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.