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


PUBCHEM-ZINC05907345

 MMsINC code: MMs03439202
Type: Neutral
Formula: C12H23N3O3
SMILES:   OC(=O)C(NC(=O)N1CCN(CC1)C)C(CC)C
InChI:   InChI=1/C12H23N3O3/c1-4-9(2)10(11(16)17)13-12(18)15-7-5-14(3)6-8-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t9-,10+/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)=38.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -0.78688  SlogP: 0.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130682  Sterimol/B1: 2.31856  Sterimol/B2: 3.36257  Sterimol/B3: 4.25496
  Sterimol/B4: 7.11887  Sterimol/L: 14.4456 
 
 Surface and Volume Properties
  Accessible surface: 495.083  Positive charged surface: 386.005  Negative charged surface: 109.078  Volume: 255.625
  Hydrophobic surface: 345.59  Hydrophilic surface: 149.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.