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AURORAFEINCHEMIE-ZINC06078939

 MMsINC code: MMs00476728
Type: Neutral
Formula: C25H24F2N2O2
SMILES:   Fc1cccc(F)c1C(=O)NC(C(C)C)C(=O)Nc1ccccc1Cc1ccccc1
InChI:   InChI=1/C25H24F2N2O2/c1-16(2)23(29-24(30)22-19(26)12-8-13-20(22)27)25(31)28-21-14-7-6-11-18(21)15-17-9-4-3-5-10-17/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.475 g/mol  logS: -6.65108  SlogP: 4.94867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740492  Sterimol/B1: 2.41901  Sterimol/B2: 3.90074  Sterimol/B3: 3.98977
  Sterimol/B4: 8.50106  Sterimol/L: 18.8393 
 
 Surface and Volume Properties
  Accessible surface: 677.609  Positive charged surface: 360.303  Negative charged surface: 317.306  Volume: 398.25
  Hydrophobic surface: 593.393  Hydrophilic surface: 84.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.