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ENAMINE-ZINC06541565

 MMsINC code: MMs01669339
Type: Neutral
Formula: C21H21F3N4O
SMILES:   FC(F)(F)c1cc(-n2nc(nc2-c2ccccc2)C(=O)NC(CCC)C)ccc1
InChI:   InChI=1/C21H21F3N4O/c1-3-8-14(2)25-20(29)18-26-19(15-9-5-4-6-10-15)28(27-18)17-12-7-11-16(13-17)21(22,23)24/h4-7,9-14H,3,8H2,1-2H3,(H,25,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.42 g/mol  logS: -6.79282  SlogP: 5.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917786  Sterimol/B1: 2.55691  Sterimol/B2: 5.97626  Sterimol/B3: 6.29885
  Sterimol/B4: 6.87758  Sterimol/L: 16.7473 
 
 Surface and Volume Properties
  Accessible surface: 673.518  Positive charged surface: 357.159  Negative charged surface: 316.358  Volume: 367
  Hydrophobic surface: 457.953  Hydrophilic surface: 215.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.