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


OAKWOOD-ZINC04243941

 MMsINC code: MMs02549160
Type: Neutral
Formula: C11H19N3O
SMILES:   O1CCCC1CNCc1nccn1CC
InChI:   InChI=1/C11H19N3O/c1-2-14-6-5-13-11(14)9-12-8-10-4-3-7-15-10/h5-6,10,12H,2-4,7-9H2,1H3/t10-/m0/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)=33.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.293 g/mol  logS: -0.47766  SlogP: 1.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738307  Sterimol/B1: 2.4678  Sterimol/B2: 3.35658  Sterimol/B3: 3.59271
  Sterimol/B4: 6.79893  Sterimol/L: 13.4495 
 
 Surface and Volume Properties
  Accessible surface: 459.491  Positive charged surface: 369.214  Negative charged surface: 90.2771  Volume: 222.375
  Hydrophobic surface: 374.531  Hydrophilic surface: 84.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02549161
OAKWOOD-ZINC04243941