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PUBCHEM-ZINC05758311

 MMsINC code: MMs03372890
Type: Neutral
Formula: C22H40NO2+
SMILES:   O(CC(O)C[N+](Cc1ccccc1)(C)C)CCCCCCCC(C)C
InChI:   InChI=1/C22H40NO2/c1-20(2)13-9-6-5-7-12-16-25-19-22(24)18-23(3,4)17-21-14-10-8-11-15-21/h8,10-11,14-15,20,22,24H,5-7,9,12-13,16-19H2,1-4H3/q+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.567 g/mol  logS: -5.20157  SlogP: 4.9035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210137  Sterimol/B1: 2.46416  Sterimol/B2: 3.07109  Sterimol/B3: 3.77916
  Sterimol/B4: 5.38982  Sterimol/L: 25.3732 
 
 Surface and Volume Properties
  Accessible surface: 732.719  Positive charged surface: 575.049  Negative charged surface: 157.67  Volume: 399.375
  Hydrophobic surface: 619.418  Hydrophilic surface: 113.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.