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ENAMINE-ZINC03482357

 MMsINC code: MMs01466772
Type: Neutral
Formula: C23H20N2O5
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C23H20N2O5/c1-29-22(27)16-8-3-5-11-19(16)25-20(26)13-30-23(28)21-14-7-2-4-10-17(14)24-18-12-6-9-15(18)21/h2-5,7-8,10-11H,6,9,12-13H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.3069  SlogP: 3.30554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818671  Sterimol/B1: 2.63638  Sterimol/B2: 3.49765  Sterimol/B3: 5.6472
  Sterimol/B4: 8.01403  Sterimol/L: 17.9398 
 
 Surface and Volume Properties
  Accessible surface: 691.896  Positive charged surface: 443.864  Negative charged surface: 243.178  Volume: 374.875
  Hydrophobic surface: 576.257  Hydrophilic surface: 115.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.