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NCID-ZINC01649331

 MMsINC code: MMs02289361
Type: Neutral
Formula: C21H20F3N3O4
SMILES:   FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)cc3)c(nc2cc1)C(OCC)=O
InChI:   InChI=1/C21H20F3N3O4/c1-4-31-20(28)18-19(25-11-12-5-8-16(29-2)17(9-12)30-3)27-15-10-13(21(22,23)24)6-7-14(15)26-18/h5-10H,4,11H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.402 g/mol  logS: -4.57887  SlogP: 5.0325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108371  Sterimol/B1: 2.3693  Sterimol/B2: 3.94332  Sterimol/B3: 5.56861
  Sterimol/B4: 12.037  Sterimol/L: 18.4766 
 
 Surface and Volume Properties
  Accessible surface: 720.293  Positive charged surface: 461.195  Negative charged surface: 259.098  Volume: 374.375
  Hydrophobic surface: 489.361  Hydrophilic surface: 230.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.