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


PUBCHEM-ZINC06469314

 MMsINC code: MMs03750860
Type: Neutral
Formula: C24H32N2O4
SMILES:   O1C(C(C)C(OC1c1ccc(cc1)CN)CN1CC(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/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)=101.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -3.32663  SlogP: 3.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889919  Sterimol/B1: 2.59825  Sterimol/B2: 3.50579  Sterimol/B3: 4.44646
  Sterimol/B4: 11.9167  Sterimol/L: 17.6573 
 
 Surface and Volume Properties
  Accessible surface: 725.101  Positive charged surface: 524.315  Negative charged surface: 200.786  Volume: 412.125
  Hydrophobic surface: 516.591  Hydrophilic surface: 208.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03750861
PUBCHEM-ZINC06469314