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CHEMBRIDGE-ZINC02472275

 MMsINC code: MMs00709911
Type: Ionized
Formula: C14H20NO+
SMILES:   OCC#CC[NH+](Cc1ccccc1)C(C)C
InChI:   InChI=1/C14H19NO/c1-13(2)15(10-6-7-11-16)12-14-8-4-3-5-9-14/h3-5,8-9,13,16H,10-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4439 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: 0.1894  Sterimol/B1: 2.13919  Sterimol/B2: 2.9005  Sterimol/B3: 5.25378
  Sterimol/B4: 8.1114  Sterimol/L: 12.2868 
 
 Surface and Volume Properties
  Accessible surface: 476.87  Positive charged surface: 317.183  Negative charged surface: 159.687  Volume: 248.25
  Hydrophobic surface: 341.732  Hydrophilic surface: 135.138
 
 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:


MMs00709910
CHEMBRIDGE-ZINC02472275