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ASINEX-ZINC04998078

 MMsINC code: MMs00427424
Type: Neutral
Formula: C22H22ClFN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccc(F)cc1)CNCc1ncccc1
InChI:   InChI=1/C22H22ClFN2O2/c1-2-27-21-12-17(13-25-14-19-5-3-4-10-26-19)11-20(23)22(21)28-15-16-6-8-18(24)9-7-16/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)=95.5773 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: 0.0651687  Sterimol/B1: 2.43726  Sterimol/B2: 4.05468  Sterimol/B3: 4.34483
  Sterimol/B4: 9.51908  Sterimol/L: 19.8805 
 
 Surface and Volume Properties
  Accessible surface: 700.219  Positive charged surface: 421.904  Negative charged surface: 278.316  Volume: 378.625
  Hydrophobic surface: 627.18  Hydrophilic surface: 73.039
 
 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


MMs00427425
ASINEX-ZINC04998078