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PUBCHEM-ZINC06870235

 MMsINC code: MMs03884045
Type: Neutral
Formula: C22H22ClFN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1F)CNCc1ncccc1
InChI:   InChI=1/C22H22ClFN2O2/c1-2-27-21-12-16(13-25-14-18-8-5-6-10-26-18)11-19(23)22(21)28-15-17-7-3-4-9-20(17)24/h3-12,25H,2,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.881 g/mol  logS: -5.0132  SlogP: 5.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809889  Sterimol/B1: 2.44083  Sterimol/B2: 4.24431  Sterimol/B3: 4.41485
  Sterimol/B4: 9.50386  Sterimol/L: 19.6444 
 
 Surface and Volume Properties
  Accessible surface: 713.335  Positive charged surface: 435.712  Negative charged surface: 277.623  Volume: 379
  Hydrophobic surface: 646.817  Hydrophilic surface: 66.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03884046
PUBCHEM-ZINC06870235