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NIH-ZINC00278852

 MMsINC code: MMs02521065
Type: Neutral
Formula: C16H18FNO
SMILES:   Fc1cc(ccc1)CN(Cc1ccccc1)CCO
InChI:   InChI=1/C16H18FNO/c17-16-8-4-7-15(11-16)13-18(9-10-19)12-14-5-2-1-3-6-14/h1-8,11,19H,9-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.324 g/mol  logS: -3.11667  SlogP: 3.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184178  Sterimol/B1: 2.78664  Sterimol/B2: 3.02525  Sterimol/B3: 4.43923
  Sterimol/B4: 7.28972  Sterimol/L: 13.0183 
 
 Surface and Volume Properties
  Accessible surface: 486.378  Positive charged surface: 307.87  Negative charged surface: 178.508  Volume: 264
  Hydrophobic surface: 437.479  Hydrophilic surface: 48.899
 
 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


MMs02521066
NIH-ZINC00278852