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


CHEMDIV-ZINC00191201

 MMsINC code: MMs00837382
Type: Neutral
Formula: C17H21N4+
SMILES:   [nH+]1c2c(n(C)c1-c1ccc(N(CC)CC)cc1)ccnc2
InChI:   InChI=1/C17H20N4/c1-4-21(5-2)14-8-6-13(7-9-14)17-19-15-12-18-11-10-16(15)20(17)3/h6-12H,4-5H2,1-3H3/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)=57.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -3.68355  SlogP: 3.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873693  Sterimol/B1: 2.37784  Sterimol/B2: 2.38806  Sterimol/B3: 5.25409
  Sterimol/B4: 5.66782  Sterimol/L: 15.9786 
 
 Surface and Volume Properties
  Accessible surface: 553.29  Positive charged surface: 431.085  Negative charged surface: 122.205  Volume: 298.125
  Hydrophobic surface: 391.605  Hydrophilic surface: 161.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00837383
CHEMDIV-ZINC00191201