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ASINEX-ZINC04837937

 MMsINC code: MMs00376432
Type: Neutral
Formula: C23H20N2O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccc(OC)cc3)ccc1O)cc(cc2)CC
InChI:   InChI=1/C23H20N2O4/c1-3-14-4-11-21-19(12-14)25-23(29-21)18-13-16(7-10-20(18)26)24-22(27)15-5-8-17(28-2)9-6-15/h4-13,26H,3H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -7.34811  SlogP: 5.02367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179806  Sterimol/B1: 2.17729  Sterimol/B2: 3.44552  Sterimol/B3: 4.294
  Sterimol/B4: 7.80996  Sterimol/L: 22.11 
 
 Surface and Volume Properties
  Accessible surface: 683.811  Positive charged surface: 440.894  Negative charged surface: 242.918  Volume: 368.5
  Hydrophobic surface: 539.884  Hydrophilic surface: 143.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.