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ASINEX-ZINC00756793

 MMsINC code: MMs00157417
Type: Tautomer
Formula: C25H20N6+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1ccncc1)Cc1cc2[nH]c([nH+]c2cc1)-c1ccn
cc1
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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.477 g/mol  logS: -7.14692  SlogP: 3.99217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620278  Sterimol/B1: 2.40185  Sterimol/B2: 3.87403  Sterimol/B3: 4.20888
  Sterimol/B4: 7.59024  Sterimol/L: 20.7247 
 
 Surface and Volume Properties
  Accessible surface: 703.307  Positive charged surface: 505.723  Negative charged surface: 197.584  Volume: 395.25
  Hydrophobic surface: 536.928  Hydrophilic surface: 166.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00157416
ASINEX-ZINC00756793