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ASINEX-ZINC04885146

 MMsINC code: MMs00393919
Type: Neutral
Formula: C22H24N2O6
SMILES:   o1cccc1C1NC(C2C1C(=O)N(CC)C2=O)(Cc1ccc(O)cc1)C(OCC)=O
InChI:   InChI=1/C22H24N2O6/c1-3-24-19(26)16-17(20(24)27)22(21(28)29-4-2,12-13-7-9-14(25)10-8-13)23-18(16)15-6-5-11-30-15/h5-11,16-18,23,25H,3-4,12H2,1-2H3/t16-,17-,18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.67149  SlogP: 1.89067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269646  Sterimol/B1: 2.22628  Sterimol/B2: 4.41208  Sterimol/B3: 4.96474
  Sterimol/B4: 8.10913  Sterimol/L: 13.3563 
 
 Surface and Volume Properties
  Accessible surface: 618.218  Positive charged surface: 383.362  Negative charged surface: 234.857  Volume: 379.875
  Hydrophobic surface: 449.559  Hydrophilic surface: 168.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.