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NCID-ZINC05580821

 MMsINC code: MMs02477858
Type: Neutral
Formula: C25H25F3N4O5
SMILES:   FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(OCC)=O)C(OCC)=O)cnc2c
c1
InChI:   InChI=1/C25H25F3N4O5/c1-3-36-22(33)12-11-19(24(35)37-4-2)32-23(34)15-5-8-17(9-6-15)30-21-14-29-18-10-7-16(25(26,27)28)13-20(18)31-21/h5-10,13-14,19H,3-4,11-12H2,1-2H3,(H,30,31)(H,32,34)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.492 g/mol  logS: -5.37279  SlogP: 4.7085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186674  Sterimol/B1: 2.10996  Sterimol/B2: 5.50051  Sterimol/B3: 6.86955
  Sterimol/B4: 13.1949  Sterimol/L: 18.2457 
 
 Surface and Volume Properties
  Accessible surface: 847.317  Positive charged surface: 494.758  Negative charged surface: 352.559  Volume: 453.5
  Hydrophobic surface: 542.394  Hydrophilic surface: 304.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.