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


IBS-ZINC02273687

 MMsINC code: MMs01821082
Type: Neutral
Formula: C13H24N4O5
SMILES:   O=C1N(C)C(NC(OCCC)=O)C(NC(OCCC)=O)N1C
InChI:   InChI=1/C13H24N4O5/c1-5-7-21-11(18)14-9-10(15-12(19)22-8-6-2)17(4)13(20)16(9)3/h9-10H,5-8H2,1-4H3,(H,14,18)(H,15,19)/t9-,10+

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)=-34.0301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.358 g/mol  logS: -0.85939  SlogP: 0.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548993  Sterimol/B1: 2.3113  Sterimol/B2: 3.07889  Sterimol/B3: 3.21111
  Sterimol/B4: 10.3135  Sterimol/L: 15.5564 
 
 Surface and Volume Properties
  Accessible surface: 613.738  Positive charged surface: 475.588  Negative charged surface: 138.15  Volume: 301
  Hydrophobic surface: 437.961  Hydrophilic surface: 175.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.