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PUBCHEM-ZINC01342568

 MMsINC code: MMs02798074
Type: Neutral
Formula: C22H25FN2O3
SMILES:   Fc1ccc(cc1)C(Nc1ccc(cc1)C(OC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H25FN2O3/c1-28-22(27)16-9-13-19(14-10-16)24-20(15-7-11-17(23)12-8-15)21(26)25-18-5-3-2-4-6-18/h7-14,18,20,24H,2-6H2,1H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.451 g/mol  logS: -5.26966  SlogP: 4.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810803  Sterimol/B1: 2.52591  Sterimol/B2: 3.78252  Sterimol/B3: 5.92634
  Sterimol/B4: 8.2782  Sterimol/L: 19.2303 
 
 Surface and Volume Properties
  Accessible surface: 676.109  Positive charged surface: 446.287  Negative charged surface: 229.822  Volume: 372.875
  Hydrophobic surface: 597.913  Hydrophilic surface: 78.196
 
 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.