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CHEMBRIDGE-ZINC01066826

 MMsINC code: MMs00657204
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1cc2c(N(Cc3ccc(cc3C)C)C(=O)C2(O)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C25H21ClN2O2/c1-15-7-8-17(16(2)11-15)14-28-23-10-9-18(26)12-20(23)25(30,24(28)29)21-13-27-22-6-4-3-5-19(21)22/h3-13,27,30H,14H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.90867  SlogP: 5.79874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229723  Sterimol/B1: 3.28797  Sterimol/B2: 5.0862  Sterimol/B3: 5.17693
  Sterimol/B4: 8.21658  Sterimol/L: 12.764 
 
 Surface and Volume Properties
  Accessible surface: 619.26  Positive charged surface: 309.404  Negative charged surface: 307.623  Volume: 388.625
  Hydrophobic surface: 507.58  Hydrophilic surface: 111.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.