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


ENAMINE-ZINC05903339

 MMsINC code: MMs01645098
Type: Ionized
Formula: C19H32N2+2
SMILES:   [NH+]12CC[N+](CC1)(CC2)Cc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C19H31N2/c1-15-12-17(19(3,4)5)13-16(2)18(15)14-21-9-6-20(7-10-21)8-11-21/h12-13H,6-11,14H2,1-5H3/q+1/p+1

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)=167.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.479 g/mol  logS: -4.26455  SlogP: 2.09624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146706  Sterimol/B1: 2.16699  Sterimol/B2: 2.44785  Sterimol/B3: 5.25776
  Sterimol/B4: 7.34811  Sterimol/L: 14.7866 
 
 Surface and Volume Properties
  Accessible surface: 545.933  Positive charged surface: 445.169  Negative charged surface: 100.764  Volume: 332.375
  Hydrophobic surface: 441.066  Hydrophilic surface: 104.867
 
 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:  
   
Parent related molecule:


MMs01645097
ENAMINE-ZINC05903339