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


PUBCHEM-ZINC04746004

 MMsINC code: MMs03165383
Type: Ionized
Formula: C19H28N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H26N2/c1-3-16(2)21-13-11-20(12-14-21)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,3,11-15H2,1-2H3/p+2/t16-/m1/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)=110.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -3.98835  SlogP: 1.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114234  Sterimol/B1: 3.68353  Sterimol/B2: 3.77892  Sterimol/B3: 3.80323
  Sterimol/B4: 5.92244  Sterimol/L: 15.4191 
 
 Surface and Volume Properties
  Accessible surface: 556.802  Positive charged surface: 396.182  Negative charged surface: 152.657  Volume: 322.25
  Hydrophobic surface: 489.071  Hydrophilic surface: 67.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03165382
PUBCHEM-ZINC04746004