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PUBCHEM-ZINC01075309

 MMsINC code: MMs02764870
Type: Ionized
Formula: C22H21N2O5-
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C22H22N2O5/c1-13(2)9-10-24-21(28)17-8-5-15(12-18(17)22(24)29)20(27)23-16-6-3-14(4-7-16)11-19(25)26/h3-8,12-13H,9-11H2,1-2H3,(H,23,27)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.419 g/mol  logS: -5.75546  SlogP: 1.87337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199224  Sterimol/B1: 3.02537  Sterimol/B2: 3.4791  Sterimol/B3: 4.07701
  Sterimol/B4: 4.58991  Sterimol/L: 22.3786 
 
 Surface and Volume Properties
  Accessible surface: 680.755  Positive charged surface: 378.871  Negative charged surface: 301.883  Volume: 369
  Hydrophobic surface: 441.087  Hydrophilic surface: 239.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02764869
PUBCHEM-ZINC01075309