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ASINEX-ZINC00792887

 MMsINC code: MMs00165505
Type: Neutral
Formula: C24H22N4O2
SMILES:   O(Cc1ccccc1)c1ccccc1\C=N\NC(=O)c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C24H22N4O2/c1-17-12-13-28-22(14-17)26-18(2)23(28)24(29)27-25-15-20-10-6-7-11-21(20)30-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,27,29)/b25-15+

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Potential Energy
Epot(MMFF94)=122.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.38398  SlogP: 4.68842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166008  Sterimol/B1: 2.50591  Sterimol/B2: 4.97097  Sterimol/B3: 7.75255
  Sterimol/B4: 7.9558  Sterimol/L: 17.4619 
 
 Surface and Volume Properties
  Accessible surface: 705.31  Positive charged surface: 439.308  Negative charged surface: 266.002  Volume: 392.875
  Hydrophobic surface: 638.33  Hydrophilic surface: 66.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.