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


PUBCHEM-ZINC02032840

 MMsINC code: MMs02859603
Type: Ionized
Formula: C20H31N2+
SMILES:   [NH+](CCC1(CCCc2c1n(c1c2cccc1)CC)CC)(C)C
InChI:   InChI=1/C20H30N2/c1-5-20(14-15-21(3)4)13-9-11-17-16-10-7-8-12-18(16)22(6-2)19(17)20/h7-8,10,12H,5-6,9,11,13-15H2,1-4H3/p+1/t20-/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)=53.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.482 g/mol  logS: -3.65163  SlogP: 3.44627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22391  Sterimol/B1: 2.50099  Sterimol/B2: 4.63932  Sterimol/B3: 6.26832
  Sterimol/B4: 6.58445  Sterimol/L: 14.9799 
 
 Surface and Volume Properties
  Accessible surface: 561.827  Positive charged surface: 439.442  Negative charged surface: 117.486  Volume: 342.625
  Hydrophobic surface: 470.832  Hydrophilic surface: 90.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02859602
PUBCHEM-ZINC02032840