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CHEMSTAR-ZINC04122068

 MMsINC code: MMs01106958
Type: Neutral
Formula: C24H18Cl2F5N3O2
SMILES:   Clc1cc(Cl)cc(C(=O)Nc2ccc(N3CCN(CC3)c3c(F)c(F)c(F)c(F)c3F)cc2
)c1OC
InChI:   InChI=1/C24H18Cl2F5N3O2/c1-36-23-15(10-12(25)11-16(23)26)24(35)32-13-2-4-14(5-3-13)33-6-8-34(9-7-33)22-20(30)18(28)17(27)19(29)21(22)31/h2-5,10-11H,6-9H2,1H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.323 g/mol  logS: -8.14673  SlogP: 6.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026725  Sterimol/B1: 2.49195  Sterimol/B2: 2.78646  Sterimol/B3: 4.25462
  Sterimol/B4: 8.33494  Sterimol/L: 22.9456 
 
 Surface and Volume Properties
  Accessible surface: 750.876  Positive charged surface: 368.059  Negative charged surface: 382.818  Volume: 430.125
  Hydrophobic surface: 698.29  Hydrophilic surface: 52.586
 
 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.