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PUBCHEM-ZINC04172609

 MMsINC code: MMs03095975
Type: Neutral
Formula: C25H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)Nc1cc(C)c(cc1)C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C25H22F3N3O/c1-16-9-10-20(12-17(16)2)30-24(32)14-21(18-6-5-7-19(13-18)25(26,27)28)22-15-29-23-8-3-4-11-31(22)23/h3-13,15,21H,14H2,1-2H3,(H,30,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.465 g/mol  logS: -6.32887  SlogP: 6.48844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13038  Sterimol/B1: 2.77858  Sterimol/B2: 4.5046  Sterimol/B3: 5.6264
  Sterimol/B4: 7.98196  Sterimol/L: 17.6263 
 
 Surface and Volume Properties
  Accessible surface: 705.961  Positive charged surface: 367.475  Negative charged surface: 338.486  Volume: 400.25
  Hydrophobic surface: 555.333  Hydrophilic surface: 150.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.