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


PUBCHEM-ZINC06713326

 MMsINC code: MMs03847385
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)c2cc(-n3cccc3)ccc2O)CO)cc1
InChI:   InChI=1/C21H21N3O5/c1-29-16-7-4-14(5-8-16)22-21(28)18(13-25)23-20(27)17-12-15(6-9-19(17)26)24-10-2-3-11-24/h2-12,18,25-26H,13H2,1H3,(H,22,28)(H,23,27)/t18-/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)=123.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.17442  SlogP: 1.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497763  Sterimol/B1: 3.30359  Sterimol/B2: 4.34597  Sterimol/B3: 4.94595
  Sterimol/B4: 7.15876  Sterimol/L: 18.6074 
 
 Surface and Volume Properties
  Accessible surface: 679.335  Positive charged surface: 411.429  Negative charged surface: 267.906  Volume: 368.5
  Hydrophobic surface: 485.079  Hydrophilic surface: 194.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.