logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06469314

 MMsINC code: MMs03750861
Type: Ionized
Formula: C24H34N2O4+2
SMILES:   O1C(C(C)C(OC1c1ccc(cc1)C[NH3+])C[NH+]1CC(O)CC1)c1ccc(cc1)CO
InChI:   InChI=1/C24H32N2O4/c1-16-22(14-26-11-10-21(28)13-26)29-24(20-8-2-17(12-25)3-9-20)30-23(16)19-6-4-18(15-27)5-7-19/h2-9,16,21-24,27-28H,10-15,25H2,1H3/p+2/t16-,21-,22+,23-,24-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=77.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.27785  SlogP: 1.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906727  Sterimol/B1: 2.36876  Sterimol/B2: 2.75737  Sterimol/B3: 4.58574
  Sterimol/B4: 12.3862  Sterimol/L: 17.9317 
 
 Surface and Volume Properties
  Accessible surface: 740.569  Positive charged surface: 563.247  Negative charged surface: 177.322  Volume: 421.25
  Hydrophobic surface: 522.66  Hydrophilic surface: 217.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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
  search links for this molecule:  
   
Parent related molecule:


MMs03750860
PUBCHEM-ZINC06469314