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PUBCHEM-ZINC03679241

 MMsINC code: MMs03040480
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CC)c1cc(CC)c(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H24N2O3/c1-3-13-11-14(27-4-2)9-10-15(13)20-21-17(12-19(24-20)22(25)26)16-7-5-6-8-18(16)23-21/h5-11,19-20,23-24H,3-4,12H2,1-2H3,(H,25,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.88254  SlogP: 3.91274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10913  Sterimol/B1: 2.06297  Sterimol/B2: 2.54068  Sterimol/B3: 5.97423
  Sterimol/B4: 9.5963  Sterimol/L: 15.4754 
 
 Surface and Volume Properties
  Accessible surface: 620.285  Positive charged surface: 408.61  Negative charged surface: 206.824  Volume: 355
  Hydrophobic surface: 470.701  Hydrophilic surface: 149.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.