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PUBCHEM-ZINC06598126

 MMsINC code: MMs03814735
Type: Neutral
Formula: C22H20N2O4
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCc1noc2c1C(=O)CCC2
InChI:   InChI=1/C22H20N2O4/c25-17-7-4-8-19-21(17)15(23-27-19)9-10-16-22-18(26)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -3.80076  SlogP: 3.87938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430382  Sterimol/B1: 3.26272  Sterimol/B2: 3.51219  Sterimol/B3: 3.6755
  Sterimol/B4: 6.92907  Sterimol/L: 18.7614 
 
 Surface and Volume Properties
  Accessible surface: 620.534  Positive charged surface: 373.809  Negative charged surface: 246.725  Volume: 348.375
  Hydrophobic surface: 529.069  Hydrophilic surface: 91.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.