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


PUBCHEM-ZINC05851742

 MMsINC code: MMs03417170
Type: Neutral
Formula: C22H24N2O5
SMILES:   O=C1N(c2c(CCC1NC(CCc1ccccc1)C(O)=O)cccc2)CC(O)=O
InChI:   InChI=1/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18+/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)=122.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.65638  SlogP: 2.09454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153243  Sterimol/B1: 4.37073  Sterimol/B2: 4.4269  Sterimol/B3: 5.1501
  Sterimol/B4: 7.32248  Sterimol/L: 17.6051 
 
 Surface and Volume Properties
  Accessible surface: 649.871  Positive charged surface: 379.493  Negative charged surface: 270.379  Volume: 372.25
  Hydrophobic surface: 445.143  Hydrophilic surface: 204.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03417171
PUBCHEM-ZINC05851742