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CHEMBLOCK-ZINC01422715

 MMsINC code: MMs00519263
Type: Neutral
Formula: C23H22ClN3O2
SMILES:   Clc1ccccc1C1CC(=O)c2c(nc(nc2)NCCc2ccc(OC)cc2)C1
InChI:   InChI=1/C23H22ClN3O2/c1-29-17-8-6-15(7-9-17)10-11-25-23-26-14-19-21(27-23)12-16(13-22(19)28)18-4-2-3-5-20(18)24/h2-9,14,16H,10-13H2,1H3,(H,25,26,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.901 g/mol  logS: -5.52753  SlogP: 4.70584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383347  Sterimol/B1: 3.43736  Sterimol/B2: 4.36516  Sterimol/B3: 4.74916
  Sterimol/B4: 5.41477  Sterimol/L: 22.8762 
 
 Surface and Volume Properties
  Accessible surface: 704.251  Positive charged surface: 442.5  Negative charged surface: 261.751  Volume: 385.875
  Hydrophobic surface: 600.878  Hydrophilic surface: 103.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.