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


PUBCHEM-ZINC02539313

 MMsINC code: MMs02896394
Type: Neutral
Formula: C14H26IN3O3
SMILES:   ICC(=O)NCCCNC(=O)C1CC(N(O)C1(C)C)(C)C
InChI:   InChI=1/C14H26IN3O3/c1-13(2)8-10(14(3,4)18(13)21)12(20)17-7-5-6-16-11(19)9-15/h10,21H,5-9H2,1-4H3,(H,16,19)(H,17,20)/t10-/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)=61.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.284 g/mol  logS: -2.93198  SlogP: 1.3122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0694131  Sterimol/B1: 2.176  Sterimol/B2: 3.7647  Sterimol/B3: 4.27826
  Sterimol/B4: 5.84724  Sterimol/L: 19.8831 
 
 Surface and Volume Properties
  Accessible surface: 603.939  Positive charged surface: 376.912  Negative charged surface: 227.026  Volume: 324.625
  Hydrophobic surface: 426.971  Hydrophilic surface: 176.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.