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CHEMBRIDGE-ZINC00752309

 MMsINC code: MMs00642858
Type: Neutral
Formula: C21H25F3N2O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2cc(OCC)c(OC)cc2)ccc1
InChI:   InChI=1/C21H25F3N2O2/c1-3-28-20-13-16(7-8-19(20)27-2)15-25-9-11-26(12-10-25)18-6-4-5-17(14-18)21(22,23)24/h4-8,13-14H,3,9-12,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.437 g/mol  logS: -4.61144  SlogP: 5.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110677  Sterimol/B1: 2.49599  Sterimol/B2: 2.56413  Sterimol/B3: 6.48637
  Sterimol/B4: 8.20812  Sterimol/L: 17.4543 
 
 Surface and Volume Properties
  Accessible surface: 667.247  Positive charged surface: 436.435  Negative charged surface: 230.812  Volume: 363.75
  Hydrophobic surface: 507.747  Hydrophilic surface: 159.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00642859
CHEMBRIDGE-ZINC00752309