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CHEMSTAR-ZINC04048115

 MMsINC code: MMs01090444
Type: Neutral
Formula: C21H20Cl2N6O2
SMILES:   Clc1cc(NC(=O)\N=C(/Nc2ccccc2OC)\Nc2nc(cc(n2)C)C)ccc1Cl
InChI:   InChI=1/C21H20Cl2N6O2/c1-12-10-13(2)25-19(24-12)28-20(27-17-6-4-5-7-18(17)31-3)29-21(30)26-14-8-9-15(22)16(23)11-14/h4-11H,1-3H3,(H3,24,25,26,27,28,29,30)

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Potential Energy
Epot(MMFF94)=59.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.337 g/mol  logS: -7.04955  SlogP: 5.52094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385309  Sterimol/B1: 2.29696  Sterimol/B2: 4.22292  Sterimol/B3: 6.07313
  Sterimol/B4: 8.89036  Sterimol/L: 17.635 
 
 Surface and Volume Properties
  Accessible surface: 728.418  Positive charged surface: 407.026  Negative charged surface: 321.392  Volume: 404.25
  Hydrophobic surface: 636.088  Hydrophilic surface: 92.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.