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


ASINEX-ZINC00417921

 MMsINC code: MMs00132226
Type: Neutral
Formula: C18H21N4+
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(NC2CCCC2)c1-c1cccnc1
InChI:   InChI=1/C18H20N4/c1-13-8-9-16-21-17(14-5-4-10-19-11-14)18(22(16)12-13)20-15-6-2-3-7-15/h4-5,8-12,15,20H,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)=53.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -2.80896  SlogP: 3.6063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829656  Sterimol/B1: 2.81823  Sterimol/B2: 3.71457  Sterimol/B3: 4.05154
  Sterimol/B4: 8.82305  Sterimol/L: 14.3321 
 
 Surface and Volume Properties
  Accessible surface: 541.859  Positive charged surface: 397.693  Negative charged surface: 144.166  Volume: 301.75
  Hydrophobic surface: 465.886  Hydrophilic surface: 75.973
 
 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


MMs00132227
ASINEX-ZINC00417921