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


MAYBRIDGE-ZINC02490706

 MMsINC code: MMs02159532
Type: Tautomer
Formula: C19H22N4
SMILES:   [nH]1c2c(cccc2)c(CN2CCN(CC2)c2ncccc2)c1C
InChI:   InChI=1/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3

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)=124.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -2.78333  SlogP: 3.45992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124633  Sterimol/B1: 2.10952  Sterimol/B2: 3.87678  Sterimol/B3: 4.15613
  Sterimol/B4: 8.09968  Sterimol/L: 16.1312 
 
 Surface and Volume Properties
  Accessible surface: 564.05  Positive charged surface: 395.263  Negative charged surface: 164.068  Volume: 314
  Hydrophobic surface: 512.03  Hydrophilic surface: 52.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs02159531
MAYBRIDGE-ZINC02490706