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PUBCHEM-ZINC00289046

 MMsINC code: MMs02650671
Type: Ionized
Formula: C14H20NO+
SMILES:   OC(C#CC[NH+](Cc1ccccc1)C)(C)C
InChI:   InChI=1/C14H19NO/c1-14(2,16)10-7-11-15(3)12-13-8-5-4-6-9-13/h4-6,8-9,16H,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -2.61206  SlogP: 0.742008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100946  Sterimol/B1: 2.06167  Sterimol/B2: 4.05438  Sterimol/B3: 4.28031
  Sterimol/B4: 5.25961  Sterimol/L: 15.1328 
 
 Surface and Volume Properties
  Accessible surface: 502.03  Positive charged surface: 347.043  Negative charged surface: 154.986  Volume: 249.75
  Hydrophobic surface: 371.193  Hydrophilic surface: 130.837
 
 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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Parent related molecule:


MMs02650670
PUBCHEM-ZINC00289046