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


PUBCHEM-ZINC02548456

 MMsINC code: MMs02899258
Type: Neutral
Formula: C17H27N5
SMILES:   n1c(nc2c(cccc2)c1NCCCN(C)C)CCN(C)C
InChI:   InChI=1/C17H27N5/c1-21(2)12-7-11-18-17-14-8-5-6-9-15(14)19-16(20-17)10-13-22(3)4/h5-6,8-9H,7,10-13H2,1-4H3,(H,18,19,20)

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)=48.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.438 g/mol  logS: -2.10654  SlogP: 2.09747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509831  Sterimol/B1: 2.53337  Sterimol/B2: 3.94362  Sterimol/B3: 4.14849
  Sterimol/B4: 9.50011  Sterimol/L: 16.2949 
 
 Surface and Volume Properties
  Accessible surface: 625.992  Positive charged surface: 524.53  Negative charged surface: 95.7678  Volume: 324.375
  Hydrophobic surface: 575.805  Hydrophilic surface: 50.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs02899259
PUBCHEM-ZINC02548456