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


ENAMINE-ZINC05020815

 MMsINC code: MMs01576551
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=[N+]([O-])c1ccc(NN=C2CCCCCCC2)cc1
InChI:   InChI=1/C14H19N3O2/c18-17(19)14-10-8-13(9-11-14)16-15-12-6-4-2-1-3-5-7-12/h8-11,16H,1-7H2

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)=98.9317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -4.18992  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100454  Sterimol/B1: 2.52331  Sterimol/B2: 3.62227  Sterimol/B3: 4.31679
  Sterimol/B4: 5.76053  Sterimol/L: 14.4379 
 
 Surface and Volume Properties
  Accessible surface: 489.508  Positive charged surface: 284.348  Negative charged surface: 205.16  Volume: 253.25
  Hydrophobic surface: 389.701  Hydrophilic surface: 99.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.