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


OAKWOOD-ZINC04298892

 MMsINC code: MMs02552467
Type: Neutral
Formula: C11H19N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)N)C1NCCC1
InChI:   InChI=1/C11H19N3O2/c12-10(15)8-3-6-14(7-4-8)11(16)9-2-1-5-13-9/h8-9,13H,1-7H2,(H2,12,15)/t9-/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)=37.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.292 g/mol  logS: -0.56386  SlogP: -0.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109284  Sterimol/B1: 2.46433  Sterimol/B2: 2.52152  Sterimol/B3: 4.66923
  Sterimol/B4: 5.32192  Sterimol/L: 13.4167 
 
 Surface and Volume Properties
  Accessible surface: 436.327  Positive charged surface: 342.754  Negative charged surface: 93.5732  Volume: 220.875
  Hydrophobic surface: 279.179  Hydrophilic surface: 157.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552468
OAKWOOD-ZINC04298892