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ASINEX-ZINC04284801

 MMsINC code: MMs00322623
Type: Neutral
Formula: C21H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1c3c(ccc1)cccc3)/C#N)cc(cc2)C
InChI:   InChI=1/C21H15N3/c1-14-9-10-19-20(11-14)24-21(23-19)17(13-22)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-12H,1H3,(H,23,24)/p+1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.38 g/mol  logS: -6.59805  SlogP: 4.5078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674628  Sterimol/B1: 4.04432  Sterimol/B2: 4.86701  Sterimol/B3: 4.99105
  Sterimol/B4: 5.17985  Sterimol/L: 17.5477 
 
 Surface and Volume Properties
  Accessible surface: 577.431  Positive charged surface: 328.896  Negative charged surface: 240.789  Volume: 315.5
  Hydrophobic surface: 457.35  Hydrophilic surface: 120.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00322624
ASINEX-ZINC04284801