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PUBCHEM-ZINC03687259

 MMsINC code: MMs03041930
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C21H23F3N2O2/c1-27-13-9-10-18(28-2)16(12-13)19-14(6-3-4-11-25)15-7-5-8-17(20(15)26-19)21(22,23)24/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)=85.9434 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: 0.266196  Sterimol/B1: 2.3658  Sterimol/B2: 2.47217  Sterimol/B3: 8.07515
  Sterimol/B4: 10.3416  Sterimol/L: 14.5005 
 
 Surface and Volume Properties
  Accessible surface: 656.606  Positive charged surface: 429.601  Negative charged surface: 221.873  Volume: 361
  Hydrophobic surface: 468.26  Hydrophilic surface: 188.346
 
 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


MMs03041931
PUBCHEM-ZINC03687259