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


MAYBRIDGE-ZINC03078781

 MMsINC code: MMs02160075
Type: Neutral
Formula: C11H23N3O3
SMILES:   O(C(C)(C)C)C(=O)NCCNC(=O)NC(C)C
InChI:   InChI=1/C11H23N3O3/c1-8(2)14-9(15)12-6-7-13-10(16)17-11(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)(H2,12,14,15)

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)=-7.35362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.323 g/mol  logS: -1.48977  SlogP: 1.2187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361282  Sterimol/B1: 2.33903  Sterimol/B2: 2.95192  Sterimol/B3: 3.69953
  Sterimol/B4: 4.56171  Sterimol/L: 17.9531 
 
 Surface and Volume Properties
  Accessible surface: 532.024  Positive charged surface: 396.387  Negative charged surface: 135.638  Volume: 250.875
  Hydrophobic surface: 326.849  Hydrophilic surface: 205.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.