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PUBCHEM-ZINC06189193

 MMsINC code: MMs03589970
Type: Neutral
Formula: C24H22N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
InChI:   InChI=1/C24H22N4O2/c1-16-13-17(2)28(27-16)15-18-7-9-20(10-8-18)24(30)26-25-14-22-21-6-4-3-5-19(21)11-12-23(22)29/h3-14,29H,15H2,1-2H3,(H,26,30)/b25-14+

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Potential Energy
Epot(MMFF94)=134.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.77881  SlogP: 4.43734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435828  Sterimol/B1: 2.42354  Sterimol/B2: 3.94504  Sterimol/B3: 6.08913
  Sterimol/B4: 6.26289  Sterimol/L: 21.2027 
 
 Surface and Volume Properties
  Accessible surface: 710.509  Positive charged surface: 417.814  Negative charged surface: 281.284  Volume: 392.625
  Hydrophobic surface: 575.73  Hydrophilic surface: 134.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.