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ASINEX-ZINC04697276

 MMsINC code: MMs00360835
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(=O)C)CC(OCc1ccccc1)=O
InChI:   InChI=1/C22H24N2O6/c1-16(25)23-13-20(26)24-19(22(28)30-15-18-10-6-3-7-11-18)12-21(27)29-14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.1771  SlogP: 2.017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847633  Sterimol/B1: 2.18305  Sterimol/B2: 2.31352  Sterimol/B3: 5.34668
  Sterimol/B4: 14.1185  Sterimol/L: 17.7785 
 
 Surface and Volume Properties
  Accessible surface: 755.526  Positive charged surface: 461.901  Negative charged surface: 293.625  Volume: 390.25
  Hydrophobic surface: 598.99  Hydrophilic surface: 156.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.