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CHEMSTAR-ZINC04067796

 MMsINC code: MMs01097892
Type: Tautomer
Formula: C25H22BrClN2O3
SMILES:   Brc1cc(OC)c(OC)cc1C1C2C(N=C(C)C1C#N)=CC(CC2=O)c1ccc(Cl)cc1
InChI:   InChI=1/C25H22BrClN2O3/c1-13-18(12-28)24(17-10-22(31-2)23(32-3)11-19(17)26)25-20(29-13)8-15(9-21(25)30)14-4-6-16(27)7-5-14/h4-8,10-11,15,18,24-25H,9H2,1-3H3/t15-,18+,24-,25-/m1/s1

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Potential Energy
Epot(MMFF94)=156.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.819 g/mol  logS: -6.32997  SlogP: 6.07428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257707  Sterimol/B1: 2.32321  Sterimol/B2: 4.48916  Sterimol/B3: 6.91436
  Sterimol/B4: 9.20787  Sterimol/L: 17.1113 
 
 Surface and Volume Properties
  Accessible surface: 676.896  Positive charged surface: 350.868  Negative charged surface: 326.028  Volume: 425.25
  Hydrophobic surface: 565.602  Hydrophilic surface: 111.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs01097887
CHEMSTAR-ZINC04067796