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CHEMSTAR-ZINC04122709

 MMsINC code: MMs01107343
Type: Neutral
Formula: C27H25ClF5N3O
SMILES:   Clc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N1CCN(CC1)c1c(F)c(F)c(F)
c(F)c1F
InChI:   InChI=1/C27H25ClF5N3O/c1-27(2,3)16-6-4-15(5-7-16)26(37)34-17-8-9-19(18(28)14-17)35-10-12-36(13-11-35)25-23(32)21(30)20(29)22(31)24(25)33/h4-9,14H,10-13H2,1-3H3,(H,34,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=264.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.96 g/mol  logS: -9.38164  SlogP: 6.9119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200246  Sterimol/B1: 2.21715  Sterimol/B2: 3.74556  Sterimol/B3: 5.01404
  Sterimol/B4: 5.89321  Sterimol/L: 24.7294 
 
 Surface and Volume Properties
  Accessible surface: 789.144  Positive charged surface: 419.866  Negative charged surface: 369.279  Volume: 458.875
  Hydrophobic surface: 680.938  Hydrophilic surface: 108.206
 
 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: 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.