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


NCID-ZINC04529353

 MMsINC code: MMs02389838
Type: Ionized
Formula: C19H45N3O5+2
SMILES:   OC(CN(CC[NH+](CC(O)C)CC(O)C)CC[NH+](CC(O)C)CC(O)C)C
InChI:   InChI=1/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3/p+2/t15-,16+,17+,18+,19+/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)=109.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.585 g/mol  logS: 0.14122  SlogP: -4.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849997  Sterimol/B1: 2.16947  Sterimol/B2: 2.47821  Sterimol/B3: 5.65501
  Sterimol/B4: 9.15025  Sterimol/L: 18.7499 
 
 Surface and Volume Properties
  Accessible surface: 732.357  Positive charged surface: 602.328  Negative charged surface: 130.028  Volume: 427.375
  Hydrophobic surface: 467.078  Hydrophilic surface: 265.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02389837
NCID-ZINC04529353