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PUBCHEM-ZINC01001348

 MMsINC code: MMs02753721
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OC)cc1
InChI:   InChI=1/C25H21ClN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.37218  SlogP: 5.71327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279886  Sterimol/B1: 2.37494  Sterimol/B2: 4.57937  Sterimol/B3: 4.84641
  Sterimol/B4: 11.91  Sterimol/L: 14.6485 
 
 Surface and Volume Properties
  Accessible surface: 653.281  Positive charged surface: 370.504  Negative charged surface: 277.781  Volume: 389.75
  Hydrophobic surface: 606.979  Hydrophilic surface: 46.302
 
 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.