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ACROSORGANICS-ZINC01081288

 MMsINC code: MMs00008527
Type: Neutral
Formula: C21H17N2+
SMILES:   [nH+]1c(c([nH]c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.381 g/mol  logS: -7.44073  SlogP: 4.8298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656887  Sterimol/B1: 2.68426  Sterimol/B2: 2.92285  Sterimol/B3: 4.01638
  Sterimol/B4: 9.50968  Sterimol/L: 14.4723 
 
 Surface and Volume Properties
  Accessible surface: 568.987  Positive charged surface: 333.503  Negative charged surface: 235.484  Volume: 314.625
  Hydrophobic surface: 525.754  Hydrophilic surface: 43.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00008528
ACROSORGANICS-ZINC01081288