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


ASINEX-ZINC00873922

 MMsINC code: MMs00203008
Type: Neutral
Formula: C14H20N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C14H20N2O4/c15-12(17)9-5-7-16(8-6-9)13(18)10-3-1-2-4-11(10)14(19)20/h1-2,9-11H,3-8H2,(H2,15,17)(H,19,20)/t10-,11+/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)=37.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -0.17184  SlogP: 0.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155742  Sterimol/B1: 2.49754  Sterimol/B2: 4.11966  Sterimol/B3: 5.26676
  Sterimol/B4: 5.7562  Sterimol/L: 13.636 
 
 Surface and Volume Properties
  Accessible surface: 475.861  Positive charged surface: 346.918  Negative charged surface: 128.943  Volume: 258.75
  Hydrophobic surface: 269.795  Hydrophilic surface: 206.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00203009
ASINEX-ZINC00873922