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PUBCHEM-ZINC03244290

 MMsINC code: MMs03009372
Type: Neutral
Formula: C25H24F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2ccc(cc2)C(CC)C)=O)ccc1
InChI:   InChI=1/C25H24F3N3O3/c1-3-16(2)17-9-11-19(12-10-17)30-22(32)15-34-24(33)21-8-5-13-29-23(21)31-20-7-4-6-18(14-20)25(26,27)28/h4-14,16H,3,15H2,1-2H3,(H,29,31)(H,30,32)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.479 g/mol  logS: -7.51261  SlogP: 6.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01825  Sterimol/B1: 2.41056  Sterimol/B2: 4.72994  Sterimol/B3: 4.85386
  Sterimol/B4: 6.98374  Sterimol/L: 23.6794 
 
 Surface and Volume Properties
  Accessible surface: 779.054  Positive charged surface: 441.812  Negative charged surface: 337.243  Volume: 426
  Hydrophobic surface: 538.383  Hydrophilic surface: 240.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.