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CHEMDIV-ZINC05005932

 MMsINC code: MMs00978143
Type: Neutral
Formula: C22H24N2O5
SMILES:   O1CCOc2c1cc(cc2)C(NC(=O)c1c2c(CN(CCOC)C2=O)ccc1)C
InChI:   InChI=1/C22H24N2O5/c1-14(15-6-7-18-19(12-15)29-11-10-28-18)23-21(25)17-5-3-4-16-13-24(8-9-27-2)22(26)20(16)17/h3-7,12,14H,8-11,13H2,1-2H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.1809  SlogP: 2.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053912  Sterimol/B1: 2.26877  Sterimol/B2: 2.31653  Sterimol/B3: 5.81077
  Sterimol/B4: 7.52349  Sterimol/L: 20.5789 
 
 Surface and Volume Properties
  Accessible surface: 682.766  Positive charged surface: 512  Negative charged surface: 170.766  Volume: 377.5
  Hydrophobic surface: 582.448  Hydrophilic surface: 100.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.