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ASINEX-ZINC00756793

 MMsINC code: MMs00157416
Type: Neutral
Formula: C25H19N6+
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1ccncc1)Cc1cc2nc([nH]c2cc1)-c1ccncc1
InChI:   InChI=1/C25H18N6/c1-3-20-22(30-24(28-20)18-5-9-26-10-6-18)14-16(1)13-17-2-4-21-23(15-17)31-25(29-21)19-7-11-27-12-8-19/h1-12,14-15H,13H2,(H,28,30)(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.469 g/mol  logS: -7.17131  SlogP: 4.57307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524924  Sterimol/B1: 2.43676  Sterimol/B2: 3.14562  Sterimol/B3: 4.24047
  Sterimol/B4: 9.48834  Sterimol/L: 20.1867 
 
 Surface and Volume Properties
  Accessible surface: 698.796  Positive charged surface: 485.735  Negative charged surface: 213.061  Volume: 392.25
  Hydrophobic surface: 560.879  Hydrophilic surface: 137.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00157417
ASINEX-ZINC00756793


MMs00157418
ASINEX-ZINC00756793