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SIAL-ZINC05354440

 MMsINC code: MMs03930294
Type: Neutral
Formula: C24H20N4O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)-c1ccccc1)/C
InChI:   InChI=1/C24H20N4O2/c1-16(17-11-13-21(29)14-12-17)25-28-24(30)23-15-22(26-27-23)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-15,29H,1H3,(H,26,27)(H,28,30)/b25-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -6.89288  SlogP: 4.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00105482  Sterimol/B1: 1.969  Sterimol/B2: 2.14252  Sterimol/B3: 2.50644
  Sterimol/B4: 6.63063  Sterimol/L: 24.8188 
 
 Surface and Volume Properties
  Accessible surface: 698.049  Positive charged surface: 356.342  Negative charged surface: 330.635  Volume: 383.125
  Hydrophobic surface: 529.674  Hydrophilic surface: 168.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.