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


ASINEX-ZINC04615397

 MMsINC code: MMs00356399
Type: Neutral
Formula: C11H22N6O3
SMILES:   O=C1N(C)C(NC(=O)NCC)C(NC(=O)NCC)N1C
InChI:   InChI=1/C11H22N6O3/c1-5-12-9(18)14-7-8(15-10(19)13-6-2)17(4)11(20)16(7)3/h7-8H,5-6H2,1-4H3,(H2,12,14,18)(H2,13,15,19)/t7-,8-/m1/s1

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)=-61.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.336 g/mol  logS: 0.01535  SlogP: -0.726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942371  Sterimol/B1: 2.19802  Sterimol/B2: 3.16419  Sterimol/B3: 4.56881
  Sterimol/B4: 8.74423  Sterimol/L: 15.189 
 
 Surface and Volume Properties
  Accessible surface: 563.207  Positive charged surface: 447.167  Negative charged surface: 116.04  Volume: 273.875
  Hydrophobic surface: 361.904  Hydrophilic surface: 201.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.