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PUBCHEM-ZINC00289046

 MMsINC code: MMs02650670
Type: Neutral
Formula: C14H19NO
SMILES:   OC(C#CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6271 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: 0.112351  Sterimol/B1: 1.98011  Sterimol/B2: 3.38886  Sterimol/B3: 4.36479
  Sterimol/B4: 5.23066  Sterimol/L: 15.017 
 
 Surface and Volume Properties
  Accessible surface: 493.556  Positive charged surface: 334.342  Negative charged surface: 159.215  Volume: 243.625
  Hydrophobic surface: 377.239  Hydrophilic surface: 116.317
 
 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


MMs02650671
PUBCHEM-ZINC00289046