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


CHEMBLOCK-ZINC04626059

 MMsINC code: MMs00565966
Type: Ionized
Formula: C18H20N3O4+
SMILES:   O(C)c1cc(ccc1)C1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,15-16H,6-7H2,1-2H3,(H,19,20)/p+1/t15-,16-/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)=50.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -2.6129  SlogP: 0.83317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156301  Sterimol/B1: 2.98132  Sterimol/B2: 4.73307  Sterimol/B3: 5.59194
  Sterimol/B4: 7.67296  Sterimol/L: 14.5246 
 
 Surface and Volume Properties
  Accessible surface: 590.043  Positive charged surface: 425.457  Negative charged surface: 164.586  Volume: 323.875
  Hydrophobic surface: 372.49  Hydrophilic surface: 217.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00565961
CHEMBLOCK-ZINC04626059