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


CHEMBRIDGE-ZINC04756226

 MMsINC code: MMs00785564
Type: Ionized
Formula: C22H25N2O5+
SMILES:   o1c(ccc1C)C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,19,25H,9-14H2,1H3/p+1/b20-18-/t19-/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)=92.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -4.09254  SlogP: 1.02032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181715  Sterimol/B1: 2.14192  Sterimol/B2: 4.51091  Sterimol/B3: 5.65786
  Sterimol/B4: 10.3494  Sterimol/L: 15.8331 
 
 Surface and Volume Properties
  Accessible surface: 666.175  Positive charged surface: 457.533  Negative charged surface: 208.643  Volume: 384.875
  Hydrophobic surface: 512.177  Hydrophilic surface: 153.998
 
 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:


MMs00785557
CHEMBRIDGE-ZINC04756226