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IBS-ZINC02339708

 MMsINC code: MMs01836924
Type: Neutral
Formula: C22H16Cl2N2O2
SMILES:   Clc1cccc(Cl)c1CN1c2c(cccc2)\C(=N/c2ccc(OC)cc2)\C1=O
InChI:   InChI=1/C22H16Cl2N2O2/c1-28-15-11-9-14(10-12-15)25-21-16-5-2-3-8-20(16)26(22(21)27)13-17-18(23)6-4-7-19(17)24/h2-12H,13H2,1H3/b25-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.288 g/mol  logS: -7.14022  SlogP: 5.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134012  Sterimol/B1: 2.91208  Sterimol/B2: 5.19274  Sterimol/B3: 5.34494
  Sterimol/B4: 5.4386  Sterimol/L: 16.3617 
 
 Surface and Volume Properties
  Accessible surface: 606.485  Positive charged surface: 327.57  Negative charged surface: 278.914  Volume: 362.875
  Hydrophobic surface: 544.265  Hydrophilic surface: 62.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.