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PUBCHEM-ZINC06713323

 MMsINC code: MMs03847383
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)c2cc(-n3cccc3)ccc2O)CO)cc1
InChI:   InChI=1/C21H21N3O5/c1-29-16-7-4-14(5-8-16)22-21(28)18(13-25)23-20(27)17-12-15(6-9-19(17)26)24-10-2-3-11-24/h2-12,18,25-26H,13H2,1H3,(H,22,28)(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.17442  SlogP: 1.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399095  Sterimol/B1: 3.37655  Sterimol/B2: 4.43579  Sterimol/B3: 4.49951
  Sterimol/B4: 7.22961  Sterimol/L: 18.5883 
 
 Surface and Volume Properties
  Accessible surface: 673.843  Positive charged surface: 410.053  Negative charged surface: 263.789  Volume: 367.5
  Hydrophobic surface: 477.45  Hydrophilic surface: 196.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.