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


OAKWOOD-ZINC04202985

 MMsINC code: MMs02548102
Type: Ionized
Formula: C11H24N3O2+
SMILES:   O(C(C)(C)C)C(=O)N1CC[NH+](CC1)CCN
InChI:   InChI=1/C11H23N3O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9,12H2,1-3H3/p+1

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)=45.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -0.42927  SlogP: -0.9193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728557  Sterimol/B1: 2.51409  Sterimol/B2: 3.79916  Sterimol/B3: 4.41528
  Sterimol/B4: 4.62845  Sterimol/L: 15.2103 
 
 Surface and Volume Properties
  Accessible surface: 486.727  Positive charged surface: 410.638  Negative charged surface: 76.0893  Volume: 246.5
  Hydrophobic surface: 326.19  Hydrophilic surface: 160.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02548101
OAKWOOD-ZINC04202985