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CHEMBLOCK-ZINC01423282

 MMsINC code: MMs00519577
Type: Neutral
Formula: C21H16Cl2N2O
SMILES:   Clc1ccc(-n2c(C)c(cc2C)\C=C\2/c3c(NC/2=O)cc(Cl)cc3)cc1
InChI:   InChI=1/C21H16Cl2N2O/c1-12-9-14(13(2)25(12)17-6-3-15(22)4-7-17)10-19-18-8-5-16(23)11-20(18)24-21(19)26/h3-11H,1-2H3,(H,24,26)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.278 g/mol  logS: -6.24913  SlogP: 5.89364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781455  Sterimol/B1: 2.43034  Sterimol/B2: 3.87712  Sterimol/B3: 5.04044
  Sterimol/B4: 7.09934  Sterimol/L: 17.0308 
 
 Surface and Volume Properties
  Accessible surface: 607.805  Positive charged surface: 274.412  Negative charged surface: 333.393  Volume: 347.125
  Hydrophobic surface: 521.124  Hydrophilic surface: 86.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.