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


CHEMBRIDGE-ZINC04746036

 MMsINC code: MMs00782736
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)C(CC)C)Cc1ccccc1C
InChI:   InChI=1/C16H26N2/c1-4-15(3)18-11-9-17(10-12-18)13-16-8-6-5-7-14(16)2/h5-8,15H,4,9-13H2,1-3H3/t15-/m0/s1

Download   format file 
Drug Similarity  |  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)=76.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.63317  SlogP: 3.17752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14923  Sterimol/B1: 3.21702  Sterimol/B2: 3.25317  Sterimol/B3: 4.54122
  Sterimol/B4: 5.50451  Sterimol/L: 13.7849 
 
 Surface and Volume Properties
  Accessible surface: 503.245  Positive charged surface: 369.614  Negative charged surface: 133.631  Volume: 279.5
  Hydrophobic surface: 455.977  Hydrophilic surface: 47.268
 
 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


MMs00782737
CHEMBRIDGE-ZINC04746036