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ASINEX-ZINC02262434

 MMsINC code: MMs00266598
Type: Neutral
Formula: C20H16Cl2N2O2
SMILES:   Clc1ccc(\N=C\c2cc(n(c2C)-c2ccc(Cl)cc2)C)cc1C(O)=O
InChI:   InChI=1/C20H16Cl2N2O2/c1-12-9-14(13(2)24(12)17-6-3-15(21)4-7-17)11-23-16-5-8-19(22)18(10-16)20(25)26/h3-11H,1-2H3,(H,25,26)/b23-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.266 g/mol  logS: -5.53547  SlogP: 5.84974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458366  Sterimol/B1: 2.2369  Sterimol/B2: 2.29399  Sterimol/B3: 4.52028
  Sterimol/B4: 7.53158  Sterimol/L: 18.8529 
 
 Surface and Volume Properties
  Accessible surface: 632.055  Positive charged surface: 306.892  Negative charged surface: 325.163  Volume: 348.75
  Hydrophobic surface: 521.903  Hydrophilic surface: 110.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00266599
ASINEX-ZINC02262434