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ENAMINE-ZINC03582694

 MMsINC code: MMs01517648
Type: Neutral
Formula: C20H22F3N3O
SMILES:   FC(F)(F)c1cc(NC(=O)CN2CCN(CC2)Cc2ccccc2)ccc1
InChI:   InChI=1/C20H22F3N3O/c21-20(22,23)17-7-4-8-18(13-17)24-19(27)15-26-11-9-25(10-12-26)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.41 g/mol  logS: -4.35604  SlogP: 4.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877958  Sterimol/B1: 2.91662  Sterimol/B2: 2.9364  Sterimol/B3: 5.67372
  Sterimol/B4: 7.41854  Sterimol/L: 17.428 
 
 Surface and Volume Properties
  Accessible surface: 639.829  Positive charged surface: 382.157  Negative charged surface: 257.672  Volume: 346.75
  Hydrophobic surface: 492.012  Hydrophilic surface: 147.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01517649
ENAMINE-ZINC03582694