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CHEMBRIDGE-ZINC04981245

 MMsINC code: MMs00818552
Type: Neutral
Formula: C22H27F3N2O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(Cc2cc(OC)c(OC)cc2)C)ccc1
InChI:   InChI=1/C22H27F3N2O2/c1-16(13-17-7-8-20(28-2)21(14-17)29-3)26-9-11-27(12-10-26)19-6-4-5-18(15-19)22(23,24)25/h4-8,14-16H,9-13H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.464 g/mol  logS: -4.67291  SlogP: 4.78727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410506  Sterimol/B1: 2.12014  Sterimol/B2: 3.00858  Sterimol/B3: 3.9915
  Sterimol/B4: 7.74407  Sterimol/L: 20.8 
 
 Surface and Volume Properties
  Accessible surface: 679.34  Positive charged surface: 446.549  Negative charged surface: 232.791  Volume: 381.25
  Hydrophobic surface: 528.253  Hydrophilic surface: 151.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00818553
CHEMBRIDGE-ZINC04981245