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PUBCHEM-ZINC05599899

 MMsINC code: MMs03320007
Type: Ionized
Formula: C22H25N2O4+
SMILES:   O1C2C3C4N(c5c(C46CC[NH+](CC(=CC1)C3(O)CC6=O)C)cccc5)C(=O)C2
InChI:   InChI=1/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3/p+1/t16-,19+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -2.71163  SlogP: -0.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126118  Sterimol/B1: 2.25024  Sterimol/B2: 2.66253  Sterimol/B3: 4.8644
  Sterimol/B4: 8.59083  Sterimol/L: 13.7813 
 
 Surface and Volume Properties
  Accessible surface: 547.343  Positive charged surface: 390.574  Negative charged surface: 156.769  Volume: 351.375
  Hydrophobic surface: 400.99  Hydrophilic surface: 146.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03320006
PUBCHEM-ZINC05599899