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NCID-ZINC01556912

 MMsINC code: MMs02220239
Type: Neutral
Formula: C9H16NO+
SMILES:   O=C1CC2[N+](C(C1)CC2)(C)C
InChI:   InChI=1/C9H16NO/c1-10(2)7-3-4-8(10)6-9(11)5-7/h7-8H,3-6H2,1-2H3/q+1/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -0.15446  SlogP: 0.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.634317  Sterimol/B1: 1.969  Sterimol/B2: 3.59852  Sterimol/B3: 3.63136
  Sterimol/B4: 5.5767  Sterimol/L: 9.09241 
 
 Surface and Volume Properties
  Accessible surface: 323.778  Positive charged surface: 252.369  Negative charged surface: 71.4089  Volume: 162.75
  Hydrophobic surface: 252.407  Hydrophilic surface: 71.371
 
 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.