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


SIAL-ZINC02168166

 MMsINC code: MMs03914057
Type: Neutral
Formula: C16H32N2O
SMILES:   O=C(N(C(CCCC(C)C)C)C)CN1CCCCC1
InChI:   InChI=1/C16H32N2O/c1-14(2)9-8-10-15(3)17(4)16(19)13-18-11-6-5-7-12-18/h14-15H,5-13H2,1-4H3/t15-/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)=48.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.445 g/mol  logS: -3.22623  SlogP: 3.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106441  Sterimol/B1: 2.56799  Sterimol/B2: 3.54446  Sterimol/B3: 3.73696
  Sterimol/B4: 8.53259  Sterimol/L: 14.8823 
 
 Surface and Volume Properties
  Accessible surface: 557.889  Positive charged surface: 452.325  Negative charged surface: 105.564  Volume: 306.75
  Hydrophobic surface: 480.795  Hydrophilic surface: 77.094
 
 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


MMs03914058
SIAL-ZINC02168166