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CHEMBLOCK-ZINC04135517

 MMsINC code: MMs00543390
Type: Tautomer
Formula: C23H20N2
SMILES:   n1c2c(n(C(C)c3ccccc3)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C23H20N2/c1-18(20-12-6-3-7-13-20)25-22-15-9-8-14-21(22)24-23(25)17-16-19-10-4-2-5-11-19/h2-18H,1H3/b17-16+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.427 g/mol  logS: -5.8728  SlogP: 5.9115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108356  Sterimol/B1: 2.12649  Sterimol/B2: 4.29854  Sterimol/B3: 6.07969
  Sterimol/B4: 7.1016  Sterimol/L: 16.0569 
 
 Surface and Volume Properties
  Accessible surface: 582.488  Positive charged surface: 323.535  Negative charged surface: 258.953  Volume: 338
  Hydrophobic surface: 547.815  Hydrophilic surface: 34.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs00543389
CHEMBLOCK-ZINC04135517