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PUBCHEM-ZINC02922182

 MMsINC code: MMs02960034
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)CCNC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C22H24N2O4/c1-2-28-17-9-7-15(8-10-17)21(25)11-12-23-20(22(26)27)13-16-14-24-19-6-4-3-5-18(16)19/h3-10,14,20,23-24H,2,11-13H2,1H3,(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.83135  SlogP: 3.42487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675737  Sterimol/B1: 2.97015  Sterimol/B2: 4.38421  Sterimol/B3: 5.39486
  Sterimol/B4: 6.91383  Sterimol/L: 17.8641 
 
 Surface and Volume Properties
  Accessible surface: 680.371  Positive charged surface: 427.255  Negative charged surface: 250.238  Volume: 372
  Hydrophobic surface: 483.066  Hydrophilic surface: 197.305
 
 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.