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IBS-ZINC05215592

 MMsINC code: MMs01931869
Type: Ionized
Formula: C11H25N2O+
SMILES:   O=C(N(C)C)CCCCCCCC[NH3+]
InChI:   InChI=1/C11H24N2O/c1-13(2)11(14)9-7-5-3-4-6-8-10-12/h3-10,12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.77992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.334 g/mol  logS: -1.35698  SlogP: 1.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200385  Sterimol/B1: 2.38077  Sterimol/B2: 2.40707  Sterimol/B3: 2.87535
  Sterimol/B4: 4.25135  Sterimol/L: 17.9895 
 
 Surface and Volume Properties
  Accessible surface: 515.967  Positive charged surface: 468.457  Negative charged surface: 47.5107  Volume: 235.875
  Hydrophobic surface: 399.082  Hydrophilic surface: 116.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01931868
IBS-ZINC05215592