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ASINEX-ZINC01776402

 MMsINC code: MMs00256944
Type: Neutral
Formula: C23H20N2O5
SMILES:   O1c2c(C=C(C(=O)NC(Cc3c4c([nH]c3)cccc4)C(OCC)=O)C1=O)cccc2
InChI:   InChI=1/C23H20N2O5/c1-2-29-23(28)19(12-15-13-24-18-9-5-4-8-16(15)18)25-21(26)17-11-14-7-3-6-10-20(14)30-22(17)27/h3-11,13,19,24H,2,12H2,1H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.80781  SlogP: 2.76087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109934  Sterimol/B1: 2.5619  Sterimol/B2: 3.8695  Sterimol/B3: 4.44154
  Sterimol/B4: 11.5977  Sterimol/L: 16.5923 
 
 Surface and Volume Properties
  Accessible surface: 679.487  Positive charged surface: 396.148  Negative charged surface: 278.799  Volume: 373.625
  Hydrophobic surface: 516.315  Hydrophilic surface: 163.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.