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PUBCHEM-ZINC03244142

 MMsINC code: MMs03009366
Type: Neutral
Formula: C25H18F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2cc3c(cc2)cccc3)=O)ccc1
InChI:   InChI=1/C25H18F3N3O3/c26-25(27,28)18-7-3-8-19(14-18)31-23-21(9-4-12-29-23)24(33)34-15-22(32)30-20-11-10-16-5-1-2-6-17(16)13-20/h1-14H,15H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.431 g/mol  logS: -7.37091  SlogP: 6.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011303  Sterimol/B1: 2.46245  Sterimol/B2: 3.82133  Sterimol/B3: 5.3459
  Sterimol/B4: 6.50472  Sterimol/L: 22.6926 
 
 Surface and Volume Properties
  Accessible surface: 738.273  Positive charged surface: 378.469  Negative charged surface: 348.321  Volume: 403.25
  Hydrophobic surface: 541.384  Hydrophilic surface: 196.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.