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CHEMBRIDGE-ZINC04821391

 MMsINC code: MMs00793584
Type: Neutral
Formula: C22H27F3N4O
SMILES:   FC(F)(F)c1ccccc1CN1CCN(CC1)CCCNC(=O)Nc1ccccc1
InChI:   InChI=1/C22H27F3N4O/c23-22(24,25)20-10-5-4-7-18(20)17-29-15-13-28(14-16-29)12-6-11-26-21(30)27-19-8-2-1-3-9-19/h1-5,7-10H,6,11-17H2,(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.479 g/mol  logS: -4.39903  SlogP: 4.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469572  Sterimol/B1: 3.51412  Sterimol/B2: 4.37721  Sterimol/B3: 4.72087
  Sterimol/B4: 5.63169  Sterimol/L: 21.2279 
 
 Surface and Volume Properties
  Accessible surface: 700.122  Positive charged surface: 453.838  Negative charged surface: 246.284  Volume: 392.75
  Hydrophobic surface: 549.311  Hydrophilic surface: 150.811
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00793585
CHEMBRIDGE-ZINC04821391