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IBS-ZINC04160153

 MMsINC code: MMs01881939
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C)c1ccccc1\C=C\C=N\NC(=O)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H20N4O2/c1-30-23-14-5-3-9-18(23)11-7-15-25-28-24(29)22-16-21(26-27-22)20-13-6-10-17-8-2-4-12-19(17)20/h2-16H,1H3,(H,26,27)(H,28,29)/b11-7+,25-15+

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Potential Energy
Epot(MMFF94)=126.811 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: 0.0134181  Sterimol/B1: 2.17986  Sterimol/B2: 2.45167  Sterimol/B3: 4.02001
  Sterimol/B4: 6.99571  Sterimol/L: 22.8701 
 
 Surface and Volume Properties
  Accessible surface: 720.171  Positive charged surface: 414.57  Negative charged surface: 295.075  Volume: 385.5
  Hydrophobic surface: 575.94  Hydrophilic surface: 144.231
 
 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.