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CHEMBRIDGE-ZINC02472275

 MMsINC code: MMs00709910
Type: Neutral
Formula: C14H19NO
SMILES:   OCC#CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.63645  SlogP: 2.15911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17029  Sterimol/B1: 2.39861  Sterimol/B2: 4.05569  Sterimol/B3: 5.24755
  Sterimol/B4: 5.39939  Sterimol/L: 13.5681 
 
 Surface and Volume Properties
  Accessible surface: 472.234  Positive charged surface: 312.945  Negative charged surface: 159.289  Volume: 241.75
  Hydrophobic surface: 340.217  Hydrophilic surface: 132.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00709911
CHEMBRIDGE-ZINC02472275