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IFLAB-ZINC00949505

 MMsINC code: MMs01981681
Type: Neutral
Formula: C24H20N4O3
SMILES:   Oc1ccccc1\C=N\NC(=O)C(N1C(=Nc2c(cccc2)C1=O)c1ccccc1)C
InChI:   InChI=1/C24H20N4O3/c1-16(23(30)27-25-15-18-11-5-8-14-21(18)29)28-22(17-9-3-2-4-10-17)26-20-13-7-6-12-19(20)24(28)31/h2-16,29H,1H3,(H,27,30)/b25-15+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=147.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -5.99833  SlogP: 3.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852338  Sterimol/B1: 1.969  Sterimol/B2: 6.26769  Sterimol/B3: 6.84754
  Sterimol/B4: 6.88783  Sterimol/L: 18.0128 
 
 Surface and Volume Properties
  Accessible surface: 691.728  Positive charged surface: 395.183  Negative charged surface: 296.545  Volume: 386.25
  Hydrophobic surface: 558.987  Hydrophilic surface: 132.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.