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


PUBCHEM-ZINC06358508

 MMsINC code: MMs03684927
Type: Neutral
Formula: C15H29N3O4
SMILES:   O1CCN(CC1)CCCNC(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C15H29N3O4/c1-4-12(2)13(14(19)21-3)17-15(20)16-6-5-7-18-8-10-22-11-9-18/h12-13H,4-11H2,1-3H3,(H2,16,17,20)/t12-,13+/m0/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)=43.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.414 g/mol  logS: -1.64961  SlogP: 0.5956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477508  Sterimol/B1: 2.18343  Sterimol/B2: 2.56258  Sterimol/B3: 5.00277
  Sterimol/B4: 7.64428  Sterimol/L: 18.7613 
 
 Surface and Volume Properties
  Accessible surface: 614.091  Positive charged surface: 503.797  Negative charged surface: 110.294  Volume: 317.125
  Hydrophobic surface: 470.148  Hydrophilic surface: 143.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03684928
PUBCHEM-ZINC06358508