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


ASINEX-ZINC00417917

 MMsINC code: MMs00132224
Type: Neutral
Formula: C18H21N4+
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(NC2CCCC2)c1-c1ncccc1
InChI:   InChI=1/C18H20N4/c1-13-9-10-16-21-17(15-8-4-5-11-19-15)18(22(16)12-13)20-14-6-2-3-7-14/h4-5,8-12,14,20H,2-3,6-7H2,1H3/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)=50.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -2.77776  SlogP: 3.6063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492945  Sterimol/B1: 3.27667  Sterimol/B2: 3.38698  Sterimol/B3: 4.00963
  Sterimol/B4: 8.85426  Sterimol/L: 14.184 
 
 Surface and Volume Properties
  Accessible surface: 559.848  Positive charged surface: 403.138  Negative charged surface: 156.71  Volume: 301.625
  Hydrophobic surface: 491.41  Hydrophilic surface: 68.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00132225
ASINEX-ZINC00417917