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


CHEMBRIDGE-ZINC02499198

 MMsINC code: MMs00711856
Type: Neutral
Formula: C17H30N2+2
SMILES:   [NH+](Cc1ccccc1)(CCCC)C1CC[NH+](CC1)C
InChI:   InChI=1/C17H28N2/c1-3-4-12-19(15-16-8-6-5-7-9-16)17-10-13-18(2)14-11-17/h5-9,17H,3-4,10-15H2,1-2H3/p+2

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)=48.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.441 g/mol  logS: -2.70202  SlogP: 0.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131012  Sterimol/B1: 2.10379  Sterimol/B2: 3.46199  Sterimol/B3: 3.68467
  Sterimol/B4: 9.27828  Sterimol/L: 14.4926 
 
 Surface and Volume Properties
  Accessible surface: 547.54  Positive charged surface: 434.305  Negative charged surface: 113.235  Volume: 306
  Hydrophobic surface: 466.358  Hydrophilic surface: 81.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00711857
CHEMBRIDGE-ZINC02499198