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NCID-ZINC01621755

 MMsINC code: MMs02269609
Type: Neutral
Formula: C11H20NO+
SMILES:   O=C1CC2[N+](C(C1)CCCC2)(C)C
InChI:   InChI=1/C11H20NO/c1-12(2)9-5-3-4-6-10(12)8-11(13)7-9/h9-10H,3-8H2,1-2H3/q+1/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.287 g/mol  logS: -0.558  SlogP: 1.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.628905  Sterimol/B1: 3.605  Sterimol/B2: 4.05713  Sterimol/B3: 4.26973
  Sterimol/B4: 4.50802  Sterimol/L: 8.90638 
 
 Surface and Volume Properties
  Accessible surface: 354.032  Positive charged surface: 281.507  Negative charged surface: 72.5254  Volume: 192.625
  Hydrophobic surface: 287.693  Hydrophilic surface: 66.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.