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ASINEX-ZINC04014490

 MMsINC code: MMs00296319
Type: Tautomer
Formula: C21H22N2O6
SMILES:   o1cccc1C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc2OCOc2cc1
InChI:   InChI=1/C21H22N2O6/c1-22(2)8-4-9-23-18(15-5-3-10-27-15)17(20(25)21(23)26)19(24)13-6-7-14-16(11-13)29-12-28-14/h3,5-7,10-11,18,24H,4,8-9,12H2,1-2H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.66893  SlogP: 2.4772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966937  Sterimol/B1: 2.18323  Sterimol/B2: 3.6815  Sterimol/B3: 4.71418
  Sterimol/B4: 8.0898  Sterimol/L: 18.6301 
 
 Surface and Volume Properties
  Accessible surface: 667.891  Positive charged surface: 461.657  Negative charged surface: 206.234  Volume: 366.125
  Hydrophobic surface: 504.869  Hydrophilic surface: 163.022
 
 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:


MMs00296316
ASINEX-ZINC04014490