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ENAMINE-ZINC04485184

 MMsINC code: MMs01541387
Type: Neutral
Formula: C22H14N2O4
SMILES:   O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C22H14N2O4/c25-20-11-15(21-16-6-2-1-5-14(16)8-9-18(21)28-20)13-27-22(26)17-12-24-10-4-3-7-19(24)23-17/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.364 g/mol  logS: -6.2183  SlogP: 3.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122603  Sterimol/B1: 2.48967  Sterimol/B2: 2.67798  Sterimol/B3: 2.90117
  Sterimol/B4: 8.65942  Sterimol/L: 18.2985 
 
 Surface and Volume Properties
  Accessible surface: 611.716  Positive charged surface: 305.383  Negative charged surface: 296.692  Volume: 334.5
  Hydrophobic surface: 471.283  Hydrophilic surface: 140.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.