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


PUBCHEM-ZINC06444047

 MMsINC code: MMs03734844
Type: Ionized
Formula: C34H48N4O4+2
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1C)c1ccc(OCC(O)C[NH+]2CCN(CC2)c
2ccccc2C)cc1
InChI:   InChI=1/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/p+2/t29-,30-/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)=219.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.782 g/mol  logS: -4.88968  SlogP: 0.59304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146319  Sterimol/B1: 2.13895  Sterimol/B2: 3.20549  Sterimol/B3: 5.05438
  Sterimol/B4: 7.36943  Sterimol/L: 33.729 
 
 Surface and Volume Properties
  Accessible surface: 1000.82  Positive charged surface: 737.235  Negative charged surface: 263.589  Volume: 600.125
  Hydrophobic surface: 876.177  Hydrophilic surface: 124.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03734843
PUBCHEM-ZINC06444047