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


ENAMINE-ZINC06084536

 MMsINC code: MMs01654167
Type: Neutral
Formula: C14H22N3O3+
SMILES:   O(C(=O)C1CCCN(C1)C(=O)CCn1cc[nH+]c1)CC
InChI:   InChI=1/C14H21N3O3/c1-2-20-14(19)12-4-3-7-17(10-12)13(18)5-8-16-9-6-15-11-16/h6,9,11-12H,2-5,7-8,10H2,1H3/p+1/t12-/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)=7.12785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -0.85146  SlogP: 0.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065072  Sterimol/B1: 2.56438  Sterimol/B2: 3.23199  Sterimol/B3: 4.99997
  Sterimol/B4: 5.21449  Sterimol/L: 18.3359 
 
 Surface and Volume Properties
  Accessible surface: 559.373  Positive charged surface: 467.416  Negative charged surface: 91.9566  Volume: 279.125
  Hydrophobic surface: 362.544  Hydrophilic surface: 196.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01654168
ENAMINE-ZINC06084536