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PUBCHEM-ZINC06013943

 MMsINC code: MMs03488371
Type: Neutral
Formula: C22H19ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C(/C)\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H19ClN2O2/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)24-25-22(26)15-27-21-10-6-5-9-20(21)23/h2-14H,15H2,1H3,(H,25,26)/b24-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.859 g/mol  logS: -7.0818  SlogP: 4.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271439  Sterimol/B1: 2.191  Sterimol/B2: 2.79047  Sterimol/B3: 2.9626
  Sterimol/B4: 10.7648  Sterimol/L: 18.3126 
 
 Surface and Volume Properties
  Accessible surface: 667.551  Positive charged surface: 325.7  Negative charged surface: 331.227  Volume: 361.375
  Hydrophobic surface: 602.301  Hydrophilic surface: 65.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.