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PUBCHEM-ZINC03656814

 MMsINC code: MMs03035310
Type: Neutral
Formula: C12H24NO+
SMILES:   OC1CC2[N+](C(C1)CC2)(CCCC)C
InChI:   InChI=1/C12H24NO/c1-3-4-7-13(2)10-5-6-11(13)9-12(14)8-10/h10-12,14H,3-9H2,1-2H3/q+1/t10-,11+,12+,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.30447  SlogP: 1.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200582  Sterimol/B1: 3.08437  Sterimol/B2: 3.91916  Sterimol/B3: 3.9943
  Sterimol/B4: 4.50945  Sterimol/L: 11.9288 
 
 Surface and Volume Properties
  Accessible surface: 410.135  Positive charged surface: 334.235  Negative charged surface: 75.9005  Volume: 217.5
  Hydrophobic surface: 335.738  Hydrophilic surface: 74.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.