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ASINEX-ZINC04953945

 MMsINC code: MMs00412458
Type: Neutral
Formula: C26H21N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)-c1ccc(cc1)-c1cccc
c1
InChI:   InChI=1/C26H21N5O/c1-17-22(21-9-5-6-10-23(21)28-17)16-27-31-26(32)25-15-24(29-30-25)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-16,28H,1H3,(H,29,30)(H,31,32)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.488 g/mol  logS: -7.55196  SlogP: 5.29732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000632698  Sterimol/B1: 2.10182  Sterimol/B2: 2.36533  Sterimol/B3: 2.512
  Sterimol/B4: 7.25922  Sterimol/L: 25.83 
 
 Surface and Volume Properties
  Accessible surface: 740.835  Positive charged surface: 387.122  Negative charged surface: 337.049  Volume: 406.5
  Hydrophobic surface: 577.302  Hydrophilic surface: 163.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.