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CHEMDIV-ZINC01031836

 MMsINC code: MMs00861712
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OC)cc1
InChI:   InChI=1/C25H21ClN2O2/c1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17/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)=127.554 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: 0.300032  Sterimol/B1: 2.37414  Sterimol/B2: 4.68267  Sterimol/B3: 4.95124
  Sterimol/B4: 12.2911  Sterimol/L: 14.1619 
 
 Surface and Volume Properties
  Accessible surface: 665.624  Positive charged surface: 366.688  Negative charged surface: 293.78  Volume: 387.75
  Hydrophobic surface: 607.534  Hydrophilic surface: 58.09
 
 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.