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MAYBRIDGE-ZINC04371681

 MMsINC code: MMs02172435
Type: Neutral
Formula: C22H21F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(CC(=O)NCCc1c2c([nH]c1)cccc2)CC(O)=O
InChI:   InChI=1/C22H21F3N2O3/c23-22(24,25)17-7-5-14(6-8-17)16(12-21(29)30)11-20(28)26-10-9-15-13-27-19-4-2-1-3-18(15)19/h1-8,13,16,27H,9-12H2,(H,26,28)(H,29,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.415 g/mol  logS: -4.40254  SlogP: 4.80547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814984  Sterimol/B1: 2.46911  Sterimol/B2: 5.50906  Sterimol/B3: 5.62964
  Sterimol/B4: 7.7413  Sterimol/L: 16.7638 
 
 Surface and Volume Properties
  Accessible surface: 684.698  Positive charged surface: 368.79  Negative charged surface: 311.727  Volume: 371.875
  Hydrophobic surface: 411.228  Hydrophilic surface: 273.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02172436
MAYBRIDGE-ZINC04371681