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


PUBCHEM-ZINC02012405

 MMsINC code: MMs02850099
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(nc(nc1N(CC)CC)NCCC)C
InChI:   InChI=1/C11H21N5/c1-5-8-12-10-13-9(4)14-11(15-10)16(6-2)7-3/h5-8H2,1-4H3,(H,12,13,14,15)

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)=-46.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -2.55324  SlogP: 1.84812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616413  Sterimol/B1: 3.17587  Sterimol/B2: 3.32361  Sterimol/B3: 4.86328
  Sterimol/B4: 5.9192  Sterimol/L: 14.8239 
 
 Surface and Volume Properties
  Accessible surface: 507.314  Positive charged surface: 403.139  Negative charged surface: 104.175  Volume: 240.625
  Hydrophobic surface: 367.303  Hydrophilic surface: 140.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.