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KEYORGANICS-ZINC04105176

 MMsINC code: MMs02122977
Type: Neutral
Formula: C18H30NO+
SMILES:   OC(CCCC)C[N+]1(CCC(CC1)c1ccccc1)C
InChI:   InChI=1/C18H30NO/c1-3-4-10-18(20)15-19(2)13-11-17(12-14-19)16-8-6-5-7-9-16/h5-9,17-18,20H,3-4,10-15H2,1-2H3/q+1/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -2.97124  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583352  Sterimol/B1: 3.01165  Sterimol/B2: 3.30625  Sterimol/B3: 3.895
  Sterimol/B4: 6.34982  Sterimol/L: 18.4042 
 
 Surface and Volume Properties
  Accessible surface: 551.689  Positive charged surface: 418.219  Negative charged surface: 133.471  Volume: 308.125
  Hydrophobic surface: 478.78  Hydrophilic surface: 72.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.