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CHEMDIV-ZINC04959016

 MMsINC code: MMs00973610
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)C1=Nc2c(N(CC(=O)N3CCN(CC3)c3ncccc3)C1=O)cccc2
InChI:   InChI=1/C20H18F3N5O2/c21-20(22,23)18-19(30)28(15-6-2-1-5-14(15)25-18)13-17(29)27-11-9-26(10-12-27)16-7-3-4-8-24-16/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -4.15874  SlogP: 2.8317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671851  Sterimol/B1: 2.51584  Sterimol/B2: 3.35031  Sterimol/B3: 3.95304
  Sterimol/B4: 7.983  Sterimol/L: 18.3824 
 
 Surface and Volume Properties
  Accessible surface: 633.004  Positive charged surface: 362.619  Negative charged surface: 270.385  Volume: 353.875
  Hydrophobic surface: 440.25  Hydrophilic surface: 192.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.