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


ENAMINE-ZINC02686786

 MMsINC code: MMs01285651
Type: Ionized
Formula: C21H28N3O4+
SMILES:   O1c2c(OCC1COCC(O)C[NH+]1CCN(CC1)c1ncccc1)cccc2
InChI:   InChI=1/C21H27N3O4/c25-17(13-23-9-11-24(12-10-23)21-7-3-4-8-22-21)14-26-15-18-16-27-19-5-1-2-6-20(19)28-18/h1-8,17-18,25H,9-16H2/p+1/t17-,18+/m1/s1

Download   format file 
Drug Similarity  |  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)=118.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -2.37179  SlogP: 0.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222135  Sterimol/B1: 3.13331  Sterimol/B2: 3.24084  Sterimol/B3: 3.74894
  Sterimol/B4: 6.56982  Sterimol/L: 22.3243 
 
 Surface and Volume Properties
  Accessible surface: 701.05  Positive charged surface: 538.554  Negative charged surface: 162.496  Volume: 380.125
  Hydrophobic surface: 610.779  Hydrophilic surface: 90.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01285650
ENAMINE-ZINC02686786