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PUBCHEM-ZINC00649106

 MMsINC code: MMs02720168
Type: Neutral
Formula: C24H20F2N4O4
SMILES:   FC(F)C=1n2ncc(c2N=C(C=1)c1ccc(OC)cc1)C(=O)Nc1cc(ccc1C)C(OC)=
O
InChI:   InChI=1/C24H20F2N4O4/c1-13-4-5-15(24(32)34-3)10-18(13)29-23(31)17-12-27-30-20(21(25)26)11-19(28-22(17)30)14-6-8-16(33-2)9-7-14/h4-12,21H,1-3H3,(H,29,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.444 g/mol  logS: -6.06062  SlogP: 4.89932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229087  Sterimol/B1: 2.28366  Sterimol/B2: 4.40824  Sterimol/B3: 4.49849
  Sterimol/B4: 9.81698  Sterimol/L: 17.7916 
 
 Surface and Volume Properties
  Accessible surface: 747.489  Positive charged surface: 449.015  Negative charged surface: 298.473  Volume: 409.875
  Hydrophobic surface: 573.672  Hydrophilic surface: 173.817
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.