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


ASINEX-ZINC04713658

 MMsINC code: MMs00363155
Type: Neutral
Formula: C17H33N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C17H33N3O4/c1-10(2)8-12(14(18)21)19-15(22)13(9-11(3)4)20-16(23)24-17(5,6)7/h10-13H,8-9H2,1-7H3,(H2,18,21)(H,19,22)(H,20,23)/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)=71.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.468 g/mol  logS: -4.39153  SlogP: 1.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857667  Sterimol/B1: 2.13482  Sterimol/B2: 5.28419  Sterimol/B3: 5.68676
  Sterimol/B4: 5.88067  Sterimol/L: 16.66 
 
 Surface and Volume Properties
  Accessible surface: 635.48  Positive charged surface: 442.748  Negative charged surface: 192.732  Volume: 353.5
  Hydrophobic surface: 357.017  Hydrophilic surface: 278.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.