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


NCID-ZINC04721815

 MMsINC code: MMs02397246
Type: Neutral
Formula: C16H32N2
SMILES:   N1(CCCCN2C(CCC2C)C)C(CCC1C)C
InChI:   InChI=1/C16H32N2/c1-13-7-8-14(2)17(13)11-5-6-12-18-15(3)9-10-16(18)4/h13-16H,5-12H2,1-4H3/t13-,14-,15-,16+/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)=43.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -2.20346  SlogP: 3.5122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643132  Sterimol/B1: 2.26578  Sterimol/B2: 2.8911  Sterimol/B3: 5.12495
  Sterimol/B4: 6.4998  Sterimol/L: 15.3959 
 
 Surface and Volume Properties
  Accessible surface: 544.783  Positive charged surface: 432.293  Negative charged surface: 112.491  Volume: 297
  Hydrophobic surface: 466.607  Hydrophilic surface: 78.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02397247
NCID-ZINC04721815