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


PUBCHEM-ZINC02611579

 MMsINC code: MMs02907038
Type: Ionized
Formula: C13H21N4O5+
SMILES:   O1CC[NH+](CC1)CC(=O)NC=1N(CCOC)C(=O)NC(=O)C=1
InChI:   InChI=1/C13H20N4O5/c1-21-5-4-17-10(8-11(18)15-13(17)20)14-12(19)9-16-2-6-22-7-3-16/h8H,2-7,9H2,1H3,(H,14,19)(H,15,18,20)/p+1

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)=48.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -1.14201  SlogP: -2.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110225  Sterimol/B1: 2.33296  Sterimol/B2: 2.87986  Sterimol/B3: 4.63196
  Sterimol/B4: 8.62326  Sterimol/L: 14.1368 
 
 Surface and Volume Properties
  Accessible surface: 548.446  Positive charged surface: 430.089  Negative charged surface: 118.356  Volume: 286.625
  Hydrophobic surface: 353.745  Hydrophilic surface: 194.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02907037
PUBCHEM-ZINC02611579