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NCID-ZINC01617482

 MMsINC code: MMs02266631
Type: Neutral
Formula: C20H24N2O6
SMILES:   O(C(=O)C(\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(OCC)=O)CC
InChI:   InChI=1/C20H24N2O6/c1-4-27-18(23)15(19(24)28-5-2)12-22-17(20(25)26-3)10-13-11-21-16-9-7-6-8-14(13)16/h6-9,11-12,15,17,21H,4-5,10H2,1-3H3/b22-12-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.90112e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.47254  SlogP: 2.06517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175959  Sterimol/B1: 3.87083  Sterimol/B2: 3.87678  Sterimol/B3: 5.45288
  Sterimol/B4: 8.43986  Sterimol/L: 15.523 
 
 Surface and Volume Properties
  Accessible surface: 645.947  Positive charged surface: 465.26  Negative charged surface: 178.094  Volume: 370.125
  Hydrophobic surface: 474.73  Hydrophilic surface: 171.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02266632
NCID-ZINC01617482