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


IBS-ZINC00519718

 MMsINC code: MMs01744376
Type: Neutral
Formula: C16H26N2O2
SMILES:   OC(=O)C1N2C(C3CC(C4N(C3)CCCC4)C2)CCC1
InChI:   InChI=1/C16H26N2O2/c19-16(20)15-6-3-5-14-11-8-12(10-18(14)15)13-4-1-2-7-17(13)9-11/h11-15H,1-10H2,(H,19,20)/t11-,12-,13-,14-,15-/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)=79.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.54257  SlogP: 1.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16537  Sterimol/B1: 2.95457  Sterimol/B2: 3.74807  Sterimol/B3: 4.19978
  Sterimol/B4: 5.13347  Sterimol/L: 13.1901 
 
 Surface and Volume Properties
  Accessible surface: 476.258  Positive charged surface: 394.167  Negative charged surface: 82.0907  Volume: 275.5
  Hydrophobic surface: 406.55  Hydrophilic surface: 69.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01744377
IBS-ZINC00519718