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NCID-ZINC01668818

 MMsINC code: MMs02304896
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(=O)C(NC(=O)C)(C(OCC)=O)C1c2cc(N)ccc2-c2c1cccc2)CC
InChI:   InChI=1/C22H24N2O5/c1-4-28-20(26)22(24-13(3)25,21(27)29-5-2)19-17-9-7-6-8-15(17)16-11-10-14(23)12-18(16)19/h6-12,19H,4-5,23H2,1-3H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.21482  SlogP: 2.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191817  Sterimol/B1: 2.51212  Sterimol/B2: 4.17754  Sterimol/B3: 4.63211
  Sterimol/B4: 9.11365  Sterimol/L: 13.9779 
 
 Surface and Volume Properties
  Accessible surface: 609.928  Positive charged surface: 395.051  Negative charged surface: 208.913  Volume: 372.125
  Hydrophobic surface: 466.981  Hydrophilic surface: 142.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.