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NCID-ZINC00394634

 MMsINC code: MMs02215277
Type: Neutral
Formula: C8H20NO+
SMILES:   OCC[N+](CC)(CC)CC
InChI:   InChI=1/C8H20NO/c1-4-9(5-2,6-3)7-8-10/h10H,4-8H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -0.13714  SlogP: 0.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312221  Sterimol/B1: 2.828  Sterimol/B2: 3.3321  Sterimol/B3: 3.70909
  Sterimol/B4: 5.46867  Sterimol/L: 9.59688 
 
 Surface and Volume Properties
  Accessible surface: 341.209  Positive charged surface: 277.791  Negative charged surface: 63.4175  Volume: 169.75
  Hydrophobic surface: 223.46  Hydrophilic surface: 117.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.