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CHEMBRIDGE-ZINC01174106

 MMsINC code: MMs00679932
Type: Neutral
Formula: C22H15Cl2N3O4
SMILES:   Clc1cc(Cl)ccc1N1C(=O)\C(=C\c2n(ccc2)-c2ccc(OC)cc2)\C(=O)NC1=
O
InChI:   InChI=1/C22H15Cl2N3O4/c1-31-16-7-5-14(6-8-16)26-10-2-3-15(26)12-17-20(28)25-22(30)27(21(17)29)19-9-4-13(23)11-18(19)24/h2-12H,1H3,(H,25,28,30)/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.285 g/mol  logS: -6.36194  SlogP: 4.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128932  Sterimol/B1: 2.49703  Sterimol/B2: 3.1712  Sterimol/B3: 4.77641
  Sterimol/B4: 10.567  Sterimol/L: 16.5791 
 
 Surface and Volume Properties
  Accessible surface: 648.035  Positive charged surface: 311.742  Negative charged surface: 336.293  Volume: 385.5
  Hydrophobic surface: 527.852  Hydrophilic surface: 120.183
 
 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.