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CHEMDIV-ZINC04563472

 MMsINC code: MMs00937389
Type: Neutral
Formula: C23H17ClFN3O
SMILES:   Clc1cc(Nc2ncc(c3c2cccc3)C(=O)Nc2ccc(F)cc2)ccc1C
InChI:   InChI=1/C23H17ClFN3O/c1-14-6-9-17(12-21(14)24)27-22-19-5-3-2-4-18(19)20(13-26-22)23(29)28-16-10-7-15(25)8-11-16/h2-13H,1H3,(H,26,27)(H,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.86 g/mol  logS: -7.09593  SlogP: 6.33162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185751  Sterimol/B1: 2.46629  Sterimol/B2: 2.84121  Sterimol/B3: 3.57455
  Sterimol/B4: 10.0897  Sterimol/L: 18.5034 
 
 Surface and Volume Properties
  Accessible surface: 658.36  Positive charged surface: 333.323  Negative charged surface: 314.801  Volume: 366.625
  Hydrophobic surface: 610.604  Hydrophilic surface: 47.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.