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


CHEMBRIDGE-ZINC00042141

 MMsINC code: MMs00584479
Type: Neutral
Formula: C15H30N6
SMILES:   n1c(nc(nc1NC(C)(C)C)NC(C)(C)C)N(CC)CC
InChI:   InChI=1/C15H30N6/c1-9-21(10-2)13-17-11(19-14(3,4)5)16-12(18-13)20-15(6,7)8/h9-10H2,1-8H3,(H2,16,17,18,19,20)

Download   format file 
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)=-28.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.447 g/mol  logS: -4.39343  SlogP: 3.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13559  Sterimol/B1: 2.36208  Sterimol/B2: 5.14017  Sterimol/B3: 5.1786
  Sterimol/B4: 7.79138  Sterimol/L: 13.7311 
 
 Surface and Volume Properties
  Accessible surface: 573.462  Positive charged surface: 435.119  Negative charged surface: 138.343  Volume: 322
  Hydrophobic surface: 370.541  Hydrophilic surface: 202.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.