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CHEMBLOCK-ZINC04694646

 MMsINC code: MMs00570327
Type: Neutral
Formula: C22H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1c3c4c(CCc4ccc3)cc1)/C#N)cccc2
InChI:   InChI=1/C22H15N3/c23-13-17(22-24-19-6-1-2-7-20(19)25-22)12-16-11-10-15-9-8-14-4-3-5-18(16)21(14)15/h1-7,10-12H,8-9H2,(H,24,25)/p+1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.391 g/mol  logS: -6.96993  SlogP: 4.29792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662298  Sterimol/B1: 4.34733  Sterimol/B2: 4.57123  Sterimol/B3: 5.01113
  Sterimol/B4: 5.0232  Sterimol/L: 17.4129 
 
 Surface and Volume Properties
  Accessible surface: 581.201  Positive charged surface: 342.155  Negative charged surface: 231.235  Volume: 323.375
  Hydrophobic surface: 462.481  Hydrophilic surface: 118.72
 
 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


MMs00570328
CHEMBLOCK-ZINC04694646