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ASINEX-ZINC04014490

 MMsINC code: MMs00296323
Type: Ionized
Formula: C21H23N2O6+
SMILES:   o1cccc1C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=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/h3,5-7,10-11,17-18H,4,8-9,12H2,1-2H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.423 g/mol  logS: -3.54288  SlogP: 0.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116804  Sterimol/B1: 4.37306  Sterimol/B2: 4.48663  Sterimol/B3: 5.68147
  Sterimol/B4: 5.75708  Sterimol/L: 18.4735 
 
 Surface and Volume Properties
  Accessible surface: 646.707  Positive charged surface: 446.834  Negative charged surface: 199.872  Volume: 371.375
  Hydrophobic surface: 430.478  Hydrophilic surface: 216.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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