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CHEMSTAR-ZINC04122099

 MMsINC code: MMs01106975
Type: Neutral
Formula: C25H21ClF5N3O2
SMILES:   Clc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(CC3)c3c(F)c(F)c(F)c(F)c3F)cc2
)cc1
InChI:   InChI=1/C25H21ClF5N3O2/c1-14-12-15(26)2-7-18(14)36-13-19(35)32-16-3-5-17(6-4-16)33-8-10-34(11-9-33)25-23(30)21(28)20(27)22(29)24(25)31/h2-7,12H,8-11,13H2,1H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=253.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.905 g/mol  logS: -7.59935  SlogP: 5.68802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180837  Sterimol/B1: 2.10651  Sterimol/B2: 3.12274  Sterimol/B3: 3.61634
  Sterimol/B4: 6.98636  Sterimol/L: 26.0636 
 
 Surface and Volume Properties
  Accessible surface: 769.621  Positive charged surface: 404.837  Negative charged surface: 364.784  Volume: 433.125
  Hydrophobic surface: 699.547  Hydrophilic surface: 70.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.