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PUBCHEM-ZINC02922243

 MMsINC code: MMs02960070
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)CCNC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C21H22N2O4/c1-27-16-8-6-14(7-9-16)20(24)10-11-22-19(21(25)26)12-15-13-23-18-5-3-2-4-17(15)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.50414  SlogP: 3.03477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937269  Sterimol/B1: 3.28848  Sterimol/B2: 4.49999  Sterimol/B3: 5.45611
  Sterimol/B4: 7.61229  Sterimol/L: 18.2226 
 
 Surface and Volume Properties
  Accessible surface: 651.849  Positive charged surface: 420.133  Negative charged surface: 228.896  Volume: 355
  Hydrophobic surface: 477.146  Hydrophilic surface: 174.703
 
 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.