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NCID-ZINC01058360

 MMsINC code: MMs02218298
Type: Neutral
Formula: C26H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OCC)cc1
InChI:   InChI=1/C26H22Cl2N2O2/c1-2-32-18-10-7-16(8-11-18)25-24-20(19-5-3-4-6-23(19)29-24)13-14-30(25)26(31)21-12-9-17(27)15-22(21)28/h3-12,15,25,29H,2,13-14H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.38 g/mol  logS: -7.43368  SlogP: 6.75677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226477  Sterimol/B1: 3.35251  Sterimol/B2: 4.90878  Sterimol/B3: 4.92195
  Sterimol/B4: 10.6958  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 712.465  Positive charged surface: 360.384  Negative charged surface: 346.223  Volume: 422.25
  Hydrophobic surface: 643.858  Hydrophilic surface: 68.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.