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


IBS-ZINC02350919

 MMsINC code: MMs01840319
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C1N(CCN2CCNCC2)C(=O)NC1C(C)C
InChI:   InChI=1/C12H22N4O2/c1-9(2)10-11(17)16(12(18)14-10)8-7-15-5-3-13-4-6-15/h9-10,13H,3-8H2,1-2H3,(H,14,18)/t10-/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)=36.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -0.57891  SlogP: -0.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590848  Sterimol/B1: 3.17705  Sterimol/B2: 3.57397  Sterimol/B3: 3.73668
  Sterimol/B4: 4.12996  Sterimol/L: 15.5889 
 
 Surface and Volume Properties
  Accessible surface: 492.071  Positive charged surface: 391.263  Negative charged surface: 100.808  Volume: 252
  Hydrophobic surface: 331.227  Hydrophilic surface: 160.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01840320
IBS-ZINC02350919