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CHEMBRIDGE-ZINC04160117

 MMsINC code: MMs00764024
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C)c1ccccc1\C=C\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H20N4O2/c1-30-23-11-5-4-8-18(23)10-6-14-25-28-24(29)22-16-21(26-27-22)20-13-12-17-7-2-3-9-19(17)15-20/h2-16H,1H3,(H,26,27)(H,28,29)/b10-6+,25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -6.95637  SlogP: 4.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000746168  Sterimol/B1: 2.36729  Sterimol/B2: 2.38101  Sterimol/B3: 2.547
  Sterimol/B4: 7.44033  Sterimol/L: 24.6837 
 
 Surface and Volume Properties
  Accessible surface: 726.275  Positive charged surface: 415.824  Negative charged surface: 299.348  Volume: 384
  Hydrophobic surface: 573.72  Hydrophilic surface: 152.555
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.