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KEYORGANICS-ZINC04003199

 MMsINC code: MMs02115896
Type: Neutral
Formula: C22H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)COc1ccc(cc1)-c1c[nH]nc1C1CCNCC1
InChI:   InChI=1/C22H22F3N3O/c23-22(24,25)18-3-1-2-15(12-18)14-29-19-6-4-16(5-7-19)20-13-27-28-21(20)17-8-10-26-11-9-17/h1-7,12-13,17,26H,8-11,14H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.432 g/mol  logS: -5.50396  SlogP: 5.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649336  Sterimol/B1: 2.7539  Sterimol/B2: 4.69917  Sterimol/B3: 5.04442
  Sterimol/B4: 6.11284  Sterimol/L: 17.0127 
 
 Surface and Volume Properties
  Accessible surface: 666.707  Positive charged surface: 379.159  Negative charged surface: 287.549  Volume: 364.875
  Hydrophobic surface: 452.076  Hydrophilic surface: 214.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02115897
KEYORGANICS-ZINC04003199