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


CHEMBLOCK-ZINC04686913

 MMsINC code: MMs00568990
Type: Ionized
Formula: C19H26N3O5+
SMILES:   O1CC[NH+](CC1)CC=1N(C)C(=O)NC(C=1C(OCC)=O)c1ccc(O)cc1
InChI:   InChI=1/C19H25N3O5/c1-3-27-18(24)16-15(12-22-8-10-26-11-9-22)21(2)19(25)20-17(16)13-4-6-14(23)7-5-13/h4-7,17,23H,3,8-12H2,1-2H3,(H,20,25)/p+1/t17-/m0/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)=38.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -2.53445  SlogP: -0.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286421  Sterimol/B1: 2.31884  Sterimol/B2: 4.66648  Sterimol/B3: 5.54241
  Sterimol/B4: 8.47738  Sterimol/L: 14.8048 
 
 Surface and Volume Properties
  Accessible surface: 613.659  Positive charged surface: 459.784  Negative charged surface: 153.875  Volume: 360.875
  Hydrophobic surface: 437.31  Hydrophilic surface: 176.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00568989
CHEMBLOCK-ZINC04686913