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


ASINEX-ZINC00814391

 MMsINC code: MMs00177589
Type: Neutral
Formula: C18H20N4+2
SMILES:   [nH+]1c2c([nH]c1C(Cc1[nH+]c3c([nH]1)cccc3)(C)C)cccc2
InChI:   InChI=1/C18H18N4/c1-18(2,17-21-14-9-5-6-10-15(14)22-17)11-16-19-12-7-3-4-8-13(12)20-16/h3-10H,11H2,1-2H3,(H,19,20)(H,21,22)/p+2

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)=46.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -4.10708  SlogP: 2.79767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738934  Sterimol/B1: 2.4319  Sterimol/B2: 2.73655  Sterimol/B3: 5.29053
  Sterimol/B4: 5.70286  Sterimol/L: 17.8182 
 
 Surface and Volume Properties
  Accessible surface: 554.071  Positive charged surface: 363.991  Negative charged surface: 190.08  Volume: 301.125
  Hydrophobic surface: 421.208  Hydrophilic surface: 132.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00177590
ASINEX-ZINC00814391