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ASINEX-ZINC05003352

 MMsINC code: MMs00432836
Type: Neutral
Formula: C25H22N4O2
SMILES:   Oc1c(C)c(O)ccc1\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H22N4O2/c1-16-8-10-19(11-9-16)22-14-21(18-6-4-3-5-7-18)27-25(28-22)29-26-15-20-12-13-23(30)17(2)24(20)31/h3-15,30-31H,1-2H3,(H,27,28,29)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.21236  SlogP: 5.28464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036954  Sterimol/B1: 2.46964  Sterimol/B2: 2.51108  Sterimol/B3: 3.8147
  Sterimol/B4: 9.76966  Sterimol/L: 20.3005 
 
 Surface and Volume Properties
  Accessible surface: 710.52  Positive charged surface: 412.303  Negative charged surface: 287.596  Volume: 402.75
  Hydrophobic surface: 568.499  Hydrophilic surface: 142.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.