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


ENAMINE-ZINC03264996

 MMsINC code: MMs01339088
Type: Ionized
Formula: C21H23N2O5+
SMILES:   O(C(=O)c1cc(cc(NC(=O)C[NH+]2CCc3c(C2)cccc3)c1)C(OC)=O)C
InChI:   InChI=1/C21H22N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,24)/p+1

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)=81.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -4.1757  SlogP: 1.10587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593688  Sterimol/B1: 2.11561  Sterimol/B2: 3.14642  Sterimol/B3: 5.16003
  Sterimol/B4: 9.23668  Sterimol/L: 19.6945 
 
 Surface and Volume Properties
  Accessible surface: 681.672  Positive charged surface: 485.956  Negative charged surface: 195.717  Volume: 369.125
  Hydrophobic surface: 543.985  Hydrophilic surface: 137.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01339087
ENAMINE-ZINC03264996