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PUBCHEM-ZINC01209831

 MMsINC code: MMs02788466
Type: Neutral
Formula: C21H21F3N4O2
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1ccc(OC)cc1)C(=O)N1CCCCC1C
InChI:   InChI=1/C21H21F3N4O2/c1-13-5-3-4-10-27(13)20(29)17-12-19-25-16(14-6-8-15(30-2)9-7-14)11-18(21(22,23)24)28(19)26-17/h6-9,11-13H,3-5,10H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.419 g/mol  logS: -5.37773  SlogP: 4.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186415  Sterimol/B1: 2.08121  Sterimol/B2: 2.83386  Sterimol/B3: 3.84906
  Sterimol/B4: 7.67626  Sterimol/L: 20.5051 
 
 Surface and Volume Properties
  Accessible surface: 651.478  Positive charged surface: 385.359  Negative charged surface: 266.118  Volume: 363.5
  Hydrophobic surface: 484.046  Hydrophilic surface: 167.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.