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CHEMBLOCK-ZINC04135517

 MMsINC code: MMs00543389
Type: Neutral
Formula: C23H21N2+
SMILES:   [nH+]1c2c(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/p+1/b17-16+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.435 g/mol  logS: -5.84841  SlogP: 5.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115924  Sterimol/B1: 2.1646  Sterimol/B2: 3.96708  Sterimol/B3: 6.4804
  Sterimol/B4: 7.28338  Sterimol/L: 16.1401 
 
 Surface and Volume Properties
  Accessible surface: 590.451  Positive charged surface: 349.152  Negative charged surface: 241.299  Volume: 348.125
  Hydrophobic surface: 539.774  Hydrophilic surface: 50.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00543390
CHEMBLOCK-ZINC04135517