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ENAMINE-ZINC02436489

 MMsINC code: MMs01250970
Type: Neutral
Formula: C22H14Cl2N2O2
SMILES:   Clc1cc(N\C=C\2/c3c(cccc3)C(=O)N(C/2=O)c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C22H14Cl2N2O2/c23-14-10-15(24)12-16(11-14)25-13-20-18-8-4-5-9-19(18)21(27)26(22(20)28)17-6-2-1-3-7-17/h1-13,25H/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.272 g/mol  logS: -7.10013  SlogP: 5.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384903  Sterimol/B1: 3.01641  Sterimol/B2: 3.41107  Sterimol/B3: 3.49432
  Sterimol/B4: 10.4832  Sterimol/L: 15.7108 
 
 Surface and Volume Properties
  Accessible surface: 638.885  Positive charged surface: 256.282  Negative charged surface: 382.604  Volume: 357
  Hydrophobic surface: 583.125  Hydrophilic surface: 55.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01250971
ENAMINE-ZINC02436489