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PUBCHEM-ZINC03760686

 MMsINC code: MMs03073276
Type: Neutral
Formula: C23H21F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H21F3N2O2/c24-23(25,26)19-6-3-5-17(13-19)21(28-10-8-15(9-11-28)22(29)30)18-12-16-4-1-2-7-20(16)27-14-18/h1-7,12-15,21H,8-11H2,(H,29,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.427 g/mol  logS: -4.97402  SlogP: 5.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15975  Sterimol/B1: 2.99946  Sterimol/B2: 3.21279  Sterimol/B3: 5.25955
  Sterimol/B4: 10.2219  Sterimol/L: 15.2844 
 
 Surface and Volume Properties
  Accessible surface: 643.322  Positive charged surface: 344.268  Negative charged surface: 293.657  Volume: 369
  Hydrophobic surface: 429.908  Hydrophilic surface: 213.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.