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PUBCHEM-ZINC00292242

 MMsINC code: MMs02650968
Type: Neutral
Formula: C19H23FN2O
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C19H23FN2O/c1-2-23-17-9-7-16(8-10-17)15-21-11-13-22(14-12-21)19-6-4-3-5-18(19)20/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.404 g/mol  logS: -3.79949  SlogP: 3.813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725451  Sterimol/B1: 2.14047  Sterimol/B2: 3.83624  Sterimol/B3: 3.95567
  Sterimol/B4: 6.78695  Sterimol/L: 18.0725 
 
 Surface and Volume Properties
  Accessible surface: 593.793  Positive charged surface: 406.886  Negative charged surface: 186.907  Volume: 320
  Hydrophobic surface: 546.506  Hydrophilic surface: 47.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02650969
PUBCHEM-ZINC00292242