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


IBS-ZINC05345144

 MMsINC code: MMs01941007
Type: Neutral
Formula: C18H25N6+
SMILES:   [NH+](CCCNc1ncnc2n(c(C)c(c12)C)-c1ccncc1)(C)C
InChI:   InChI=1/C18H24N6/c1-13-14(2)24(15-6-9-19-10-7-15)18-16(13)17(21-12-22-18)20-8-5-11-23(3)4/h6-7,9-10,12H,5,8,11H2,1-4H3,(H,20,21,22)/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)=58.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -2.93128  SlogP: 1.37884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241297  Sterimol/B1: 2.42379  Sterimol/B2: 3.09564  Sterimol/B3: 3.30353
  Sterimol/B4: 7.79941  Sterimol/L: 19.1085 
 
 Surface and Volume Properties
  Accessible surface: 621.767  Positive charged surface: 512.935  Negative charged surface: 103.189  Volume: 340.625
  Hydrophobic surface: 479.951  Hydrophilic surface: 141.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01941008
IBS-ZINC05345144