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


CHEMDIV-ZINC00212612

MMsINC code: MMs00840938

Type: Neutral
Formula: C15H28N2O
SMILES:   O=C(N1CCCCCC1)C1CCCN(C1)C(C)C
InChI:   InChI=1/C15H28N2O/c1-13(2)17-11-7-8-14(12-17)15(18)16-9-5-3-4-6-10-16/h13-14H,3-12H2,1-2H3/t14-/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)=40.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -1.47421  SlogP: 2.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977907  Sterimol/B1: 2.88601  Sterimol/B2: 3.67637  Sterimol/B3: 4.31957
  Sterimol/B4: 4.47086  Sterimol/L: 14.4135 
 
 Surface and Volume Properties
  Accessible surface: 492.857  Positive charged surface: 391.642  Negative charged surface: 101.215  Volume: 277.25
  Hydrophobic surface: 432.116  Hydrophilic surface: 60.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00840939
CHEMDIV-ZINC00212612