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CHEMSTAR-ZINC04122717

 MMsINC code: MMs01107351
Type: Neutral
Formula: C23H16ClF6N3O
SMILES:   Clc1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c1F
InChI:   InChI=1/C23H16ClF6N3O/c24-15-11-14(31-23(34)12-1-3-13(25)4-2-12)5-6-16(15)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)=236.201 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: 0.0236558  Sterimol/B1: 3.03638  Sterimol/B2: 3.4509  Sterimol/B3: 4.15955
  Sterimol/B4: 5.17195  Sterimol/L: 23.0576 
 
 Surface and Volume Properties
  Accessible surface: 696.72  Positive charged surface: 327.272  Negative charged surface: 369.447  Volume: 394.125
  Hydrophobic surface: 639.748  Hydrophilic surface: 56.972
 
 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.