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


PUBCHEM-ZINC04925218

 MMsINC code: MMs03184214
Type: Neutral
Formula: C17H26N6
SMILES:   n1ccccc1C(N1CCCCC1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C17H26N6/c1-4-17(2,3)23-16(19-20-21-23)15(14-10-6-7-11-18-14)22-12-8-5-9-13-22/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1

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)=101.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.437 g/mol  logS: -1.53297  SlogP: 3.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169313  Sterimol/B1: 2.6062  Sterimol/B2: 4.78238  Sterimol/B3: 5.81617
  Sterimol/B4: 7.39514  Sterimol/L: 13.2598 
 
 Surface and Volume Properties
  Accessible surface: 537.029  Positive charged surface: 348.472  Negative charged surface: 155.125  Volume: 318.5
  Hydrophobic surface: 458.683  Hydrophilic surface: 78.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03184215
PUBCHEM-ZINC04925218