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ASINEX-ZINC00516185

 MMsINC code: MMs00137757
Type: Neutral
Formula: C19H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\C(=C\c1ccccc1)\C)/C#N)cccc2
InChI:   InChI=1/C19H15N3/c1-14(11-15-7-3-2-4-8-15)12-16(13-20)19-21-17-9-5-6-10-18(17)22-19/h2-12H,1H3,(H,21,22)/p+1/b14-11-,16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.358 g/mol  logS: -5.70937  SlogP: 3.99248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343713  Sterimol/B1: 2.40524  Sterimol/B2: 3.03153  Sterimol/B3: 7.09517
  Sterimol/B4: 8.01339  Sterimol/L: 12.8059 
 
 Surface and Volume Properties
  Accessible surface: 517.423  Positive charged surface: 314.03  Negative charged surface: 203.392  Volume: 298.125
  Hydrophobic surface: 412.604  Hydrophilic surface: 104.819
 
 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


MMs00137758
ASINEX-ZINC00516185