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ASINEX-ZINC04535503

 MMsINC code: MMs00349175
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1CCN(CC1)c1ccc(N2C(=O)C3C(C4CC3C=C4)C2=O)cc1C(O)=O
InChI:   InChI=1/C20H20N2O5/c23-18-16-11-1-2-12(9-11)17(16)19(24)22(18)13-3-4-15(14(10-13)20(25)26)21-5-7-27-8-6-21/h1-4,10-12,16-17H,5-9H2,(H,25,26)/t11-,12+,16-,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.55006  SlogP: 1.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805976  Sterimol/B1: 3.23756  Sterimol/B2: 3.85512  Sterimol/B3: 3.9337
  Sterimol/B4: 6.74172  Sterimol/L: 15.8564 
 
 Surface and Volume Properties
  Accessible surface: 574.083  Positive charged surface: 413.431  Negative charged surface: 160.652  Volume: 332.25
  Hydrophobic surface: 388.095  Hydrophilic surface: 185.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.