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CHEMBLOCK-ZINC04115282

 MMsINC code: MMs00542475
Type: Tautomer
Formula: C23H21N3
SMILES:   [nH]1c2c(nc1/C(=C/c1ccc(N(C)C)cc1)/c1ccccc1)cccc2
InChI:   InChI=1/C23H21N3/c1-26(2)19-14-12-17(13-15-19)16-20(18-8-4-3-5-9-18)23-24-21-10-6-7-11-22(21)25-23/h3-16H,1-2H3,(H,24,25)/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.442 g/mol  logS: -5.58858  SlogP: 5.03509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426715  Sterimol/B1: 2.27352  Sterimol/B2: 4.94414  Sterimol/B3: 5.03513
  Sterimol/B4: 5.63287  Sterimol/L: 18.2243 
 
 Surface and Volume Properties
  Accessible surface: 613.793  Positive charged surface: 413.849  Negative charged surface: 199.943  Volume: 351
  Hydrophobic surface: 583.359  Hydrophilic surface: 30.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00542474
CHEMBLOCK-ZINC04115282