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ASINEX-ZINC04149096

 MMsINC code: MMs00310839
Type: Neutral
Formula: C21H20N6+2
SMILES:   [nH+]1c2cc(N)ccc2n(C)c1-c1cc2[nH]c([nH+]c2cc1)-c1ccc(N)cc1
InChI:   InChI=1/C21H18N6/c1-27-19-9-7-15(23)11-18(19)26-21(27)13-4-8-16-17(10-13)25-20(24-16)12-2-5-14(22)6-3-12/h2-11H,22-23H2,1H3,(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.433 g/mol  logS: -6.88259  SlogP: 3.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318995  Sterimol/B1: 2.16632  Sterimol/B2: 2.2042  Sterimol/B3: 4.72988
  Sterimol/B4: 6.45304  Sterimol/L: 21.0834 
 
 Surface and Volume Properties
  Accessible surface: 643.601  Positive charged surface: 455.764  Negative charged surface: 187.837  Volume: 346.5
  Hydrophobic surface: 395.519  Hydrophilic surface: 248.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00310840
ASINEX-ZINC04149096