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ASINEX-ZINC04537045

 MMsINC code: MMs00349789
Type: Tautomer
Formula: C20H20N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C20H20N2O5/c1-26-10-9-22-17(14-6-4-8-21-12-14)16(19(24)20(22)25)18(23)13-5-3-7-15(11-13)27-2/h3-8,11-12,17,23H,9-10H2,1-2H3/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.79748  SlogP: 2.2538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102353  Sterimol/B1: 2.28984  Sterimol/B2: 2.84228  Sterimol/B3: 5.71779
  Sterimol/B4: 7.8078  Sterimol/L: 15.8179 
 
 Surface and Volume Properties
  Accessible surface: 597.275  Positive charged surface: 444.881  Negative charged surface: 152.394  Volume: 344.875
  Hydrophobic surface: 486.65  Hydrophilic surface: 110.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00349786
ASINEX-ZINC04537045