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CHEMSTAR-ZINC04122716

 MMsINC code: MMs01107350
Type: Neutral
Formula: C23H16ClF6N3O
SMILES:   Clc1cc(NC(=O)c2ccccc2F)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c1F
InChI:   InChI=1/C23H16ClF6N3O/c24-14-11-12(31-23(34)13-3-1-2-4-15(13)25)5-6-16(14)32-7-9-33(10-8-32)22-20(29)18(27)17(26)19(28)21(22)30/h1-6,11H,7-10H2,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.842 g/mol  logS: -7.65704  SlogP: 5.7535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238557  Sterimol/B1: 2.72354  Sterimol/B2: 3.26376  Sterimol/B3: 3.92631
  Sterimol/B4: 5.8767  Sterimol/L: 22.7786 
 
 Surface and Volume Properties
  Accessible surface: 690.785  Positive charged surface: 330.285  Negative charged surface: 360.5  Volume: 396
  Hydrophobic surface: 636.67  Hydrophilic surface: 54.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.