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PUBCHEM-ZINC03688041

 MMsINC code: MMs03042462
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cccc(OC)c3OC)c2CCCCN)cc1
InChI:   InChI=1/C21H23F3N2O2/c1-27-18-8-5-7-15(20(18)28-2)19-14(6-3-4-11-25)16-12-13(21(22,23)24)9-10-17(16)26-19/h5,7-10,12,26H,3-4,6,11,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -5.3572  SlogP: 5.46377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129084  Sterimol/B1: 3.79839  Sterimol/B2: 4.04417  Sterimol/B3: 4.28724
  Sterimol/B4: 9.35828  Sterimol/L: 16.2352 
 
 Surface and Volume Properties
  Accessible surface: 649.272  Positive charged surface: 421.096  Negative charged surface: 225.113  Volume: 363.25
  Hydrophobic surface: 444.801  Hydrophilic surface: 204.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042463
PUBCHEM-ZINC03688041