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ENAMINE-ZINC05068456

 MMsINC code: MMs01582029
Type: Neutral
Formula: C22H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1ccc(cc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C22H15N3/c23-15-19(22-24-20-8-4-5-9-21(20)25-22)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H,(H,24,25)/p+1/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.391 g/mol  logS: -6.67263  SlogP: 4.71318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202816  Sterimol/B1: 3.23913  Sterimol/B2: 3.50711  Sterimol/B3: 4.1448
  Sterimol/B4: 4.66977  Sterimol/L: 20.4438 
 
 Surface and Volume Properties
  Accessible surface: 612.665  Positive charged surface: 340.623  Negative charged surface: 266.271  Volume: 329.125
  Hydrophobic surface: 491.059  Hydrophilic surface: 121.606
 
 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


MMs01582030
ENAMINE-ZINC05068456