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ASINEX-ZINC00817946

 MMsINC code: MMs00179538
Type: Neutral
Formula: C20H20N2O4
SMILES:   o1c2c(cc1C(=O)NNC(=O)COc1ccc(cc1)CCC)cccc2
InChI:   InChI=1/C20H20N2O4/c1-2-5-14-8-10-16(11-9-14)25-13-19(23)21-22-20(24)18-12-15-6-3-4-7-17(15)26-18/h3-4,6-12H,2,5,13H2,1H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -6.76283  SlogP: 3.22527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810278  Sterimol/B1: 2.49229  Sterimol/B2: 3.45421  Sterimol/B3: 3.71387
  Sterimol/B4: 4.68553  Sterimol/L: 23.6382 
 
 Surface and Volume Properties
  Accessible surface: 667.275  Positive charged surface: 398.594  Negative charged surface: 262.752  Volume: 337.875
  Hydrophobic surface: 514.933  Hydrophilic surface: 152.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.