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


PUBCHEM-ZINC03606128

 MMsINC code: MMs03020279
Type: Neutral
Formula: C16H33N3O4
SMILES:   OCN(O)CC(CCCC)C(=O)NC(C(C)(C)C)C(=O)N(C)C
InChI:   InChI=1/C16H33N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h12-13,20,23H,7-11H2,1-6H3,(H,17,21)/t12-,13-/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)=100.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.457 g/mol  logS: -1.46485  SlogP: 1.0529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108129  Sterimol/B1: 2.50719  Sterimol/B2: 2.6666  Sterimol/B3: 4.47894
  Sterimol/B4: 9.50393  Sterimol/L: 14.7632 
 
 Surface and Volume Properties
  Accessible surface: 611.18  Positive charged surface: 479.627  Negative charged surface: 131.553  Volume: 341.125
  Hydrophobic surface: 412.674  Hydrophilic surface: 198.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.