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


NCID-ZINC01578415

 MMsINC code: MMs02236473
Type: Ionized
Formula: C8H19N3O3+2
SMILES:   OCC(NC(=O)C([NH3+])C)CC([NH3+])C=O
InChI:   InChI=1/C8H17N3O3/c1-5(9)8(14)11-7(4-13)2-6(10)3-12/h3,5-7,13H,2,4,9-10H2,1H3,(H,11,14)/p+2/t5-,6+,7+/m1/s1

Download   format file 
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)=27.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.258 g/mol  logS: 0.54396  SlogP: -3.7066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215713  Sterimol/B1: 2.12114  Sterimol/B2: 4.57348  Sterimol/B3: 4.79104
  Sterimol/B4: 5.37205  Sterimol/L: 10.8542 
 
 Surface and Volume Properties
  Accessible surface: 421.653  Positive charged surface: 346.059  Negative charged surface: 75.5936  Volume: 203.5
  Hydrophobic surface: 172.722  Hydrophilic surface: 248.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs02236472
NCID-ZINC01578415