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CHEMBRIDGE-ZINC01153201

 MMsINC code: MMs00673117
Type: Neutral
Formula: C22H16ClN3O4
SMILES:   Clc1ccc(N2C(=O)\C(=C\c3n(ccc3)-c3ccc(OC)cc3)\C(=O)NC2=O)cc1
InChI:   InChI=1/C22H16ClN3O4/c1-30-18-10-8-15(9-11-18)25-12-2-3-17(25)13-19-20(27)24-22(29)26(21(19)28)16-6-4-14(23)5-7-16/h2-13H,1H3,(H,24,27,29)/b19-13+

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Potential Energy
Epot(MMFF94)=111.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.84 g/mol  logS: -5.62765  SlogP: 3.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126465  Sterimol/B1: 2.5079  Sterimol/B2: 2.91648  Sterimol/B3: 5.05108
  Sterimol/B4: 10.5728  Sterimol/L: 16.6004 
 
 Surface and Volume Properties
  Accessible surface: 633.052  Positive charged surface: 337.632  Negative charged surface: 295.421  Volume: 371.75
  Hydrophobic surface: 506.985  Hydrophilic surface: 126.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.