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CHEMBRIDGE-ZINC04675933

 MMsINC code: MMs00775981
Type: Ionized
Formula: C20H20FN2O+
SMILES:   Fc1ccc(cc1)COc1cc(ccc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C20H19FN2O/c21-19-8-6-16(7-9-19)15-24-20-5-1-3-17(11-20)12-23-14-18-4-2-10-22-13-18/h1-11,13,23H,12,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.391 g/mol  logS: -3.72401  SlogP: 3.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665558  Sterimol/B1: 2.2396  Sterimol/B2: 2.32476  Sterimol/B3: 4.88484
  Sterimol/B4: 8.81015  Sterimol/L: 17.5727 
 
 Surface and Volume Properties
  Accessible surface: 626.849  Positive charged surface: 402.843  Negative charged surface: 224.006  Volume: 327.125
  Hydrophobic surface: 571.703  Hydrophilic surface: 55.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00775980
CHEMBRIDGE-ZINC04675933