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CHEMSTAR-ZINC04048065

 MMsINC code: MMs01090394
Type: Neutral
Formula: C26H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H22Cl2N2O2/c1-32-18-9-6-15(7-10-18)16-12-23-25(24(31)13-16)26(19-11-8-17(27)14-20(19)28)30-22-5-3-2-4-21(22)29-23/h2-11,14,16,26,29-30H,12-13H2,1H3/t16-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=145.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.38 g/mol  logS: -6.94242  SlogP: 7.077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127839  Sterimol/B1: 3.40446  Sterimol/B2: 5.49845  Sterimol/B3: 5.65292
  Sterimol/B4: 5.87997  Sterimol/L: 17.5255 
 
 Surface and Volume Properties
  Accessible surface: 691.625  Positive charged surface: 386.672  Negative charged surface: 304.953  Volume: 421.375
  Hydrophobic surface: 617.362  Hydrophilic surface: 74.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.