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PUBCHEM-ZINC00199743

 MMsINC code: MMs02638670
Type: Neutral
Formula: C17H19FN2O
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1ccc(O)cc1
InChI:   InChI=1/C17H19FN2O/c18-16-3-1-2-4-17(16)20-11-9-19(10-12-20)13-14-5-7-15(21)8-6-14/h1-8,21H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.35 g/mol  logS: -3.05995  SlogP: 3.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103672  Sterimol/B1: 2.49579  Sterimol/B2: 2.5675  Sterimol/B3: 4.7596
  Sterimol/B4: 5.67706  Sterimol/L: 16.41 
 
 Surface and Volume Properties
  Accessible surface: 531.385  Positive charged surface: 347.302  Negative charged surface: 184.084  Volume: 280.25
  Hydrophobic surface: 460.542  Hydrophilic surface: 70.843
 
 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


MMs02638671
PUBCHEM-ZINC00199743