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PUBCHEM-ZINC05857439

MMsINC code: MMs03420466

Type: Ionized
Formula: C24H30N2O5+2
SMILES:   O(C(=O)C([N+]1(c2c(CC1C(O)=O)cccc2)C(=O)C([NH3+])C)CCc1ccccc
1)CC
InChI:   InChI=1/C24H28N2O5/c1-3-31-24(30)20(14-13-17-9-5-4-6-10-17)26(22(27)16(2)25)19-12-8-7-11-18(19)15-21(26)23(28)29/h4-12,16,20-21H,3,13-15,25H2,1-2H3/p+2/t16-,20-,21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.29101  SlogP: 1.72464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263734  Sterimol/B1: 2.57445  Sterimol/B2: 3.74985  Sterimol/B3: 6.3948
  Sterimol/B4: 10.8333  Sterimol/L: 16.3874 
 
 Surface and Volume Properties
  Accessible surface: 676.733  Positive charged surface: 442.692  Negative charged surface: 234.041  Volume: 419.875
  Hydrophobic surface: 497.869  Hydrophilic surface: 178.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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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MMs03420465
PUBCHEM-ZINC05857439