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ASINEX-ZINC04454009

 MMsINC code: MMs00337983
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c2cc(ccc2[nH]c1/C(=C\c1c2c([nH]c1C)cccc2)/C#N)C
InChI:   InChI=1/C20H16N4/c1-12-7-8-18-19(9-12)24-20(23-18)14(11-21)10-16-13(2)22-17-6-4-3-5-15(16)17/h3-10,22H,1-2H3,(H,23,24)/p+1/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.32346  SlogP: 4.14432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670355  Sterimol/B1: 2.39927  Sterimol/B2: 4.17773  Sterimol/B3: 5.16686
  Sterimol/B4: 6.08951  Sterimol/L: 17.3751 
 
 Surface and Volume Properties
  Accessible surface: 586.765  Positive charged surface: 347.269  Negative charged surface: 235.472  Volume: 316.75
  Hydrophobic surface: 444.009  Hydrophilic surface: 142.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00337984
ASINEX-ZINC04454009