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CHEMBRIDGE-ZINC03567415

 MMsINC code: MMs00753726
Type: Neutral
Formula: C20H22F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)CN2CCN(CC2)c2ccccc2OC)ccc1
InChI:   InChI=1/C20H22F3N3O2/c1-28-18-8-3-2-7-17(18)26-11-9-25(10-12-26)14-19(27)24-16-6-4-5-15(13-16)20(21,22)23/h2-8,13H,9-12,14H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.409 g/mol  logS: -4.46238  SlogP: 3.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603218  Sterimol/B1: 2.35539  Sterimol/B2: 2.5249  Sterimol/B3: 5.7985
  Sterimol/B4: 6.86884  Sterimol/L: 17.7998 
 
 Surface and Volume Properties
  Accessible surface: 653.396  Positive charged surface: 416.892  Negative charged surface: 236.504  Volume: 353.375
  Hydrophobic surface: 495.795  Hydrophilic surface: 157.601
 
 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


MMs00753727
CHEMBRIDGE-ZINC03567415