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PUBCHEM-ZINC01538192

 MMsINC code: MMs02813976
Type: Neutral
Formula: C17H18F3N3O3
SMILES:   FC(F)(F)c1cc(N2C(=O)C(N(CCCCO)C2=O)(C)C)ccc1C#N
InChI:   InChI=1/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.343 g/mol  logS: -4.01526  SlogP: 3.20828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721863  Sterimol/B1: 2.50825  Sterimol/B2: 3.14136  Sterimol/B3: 4.77524
  Sterimol/B4: 6.78775  Sterimol/L: 17.6725 
 
 Surface and Volume Properties
  Accessible surface: 586.272  Positive charged surface: 309.281  Negative charged surface: 276.991  Volume: 317.25
  Hydrophobic surface: 296.096  Hydrophilic surface: 290.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.