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


CHEMDIV-ZINC05339804

 MMsINC code: MMs00995736
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccc(cc1)C1N(CCCOC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O4/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)/t21-/m1/s1

Download   format file 
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)=132.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.3323  SlogP: 3.4681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123564  Sterimol/B1: 3.52009  Sterimol/B2: 4.30449  Sterimol/B3: 5.61873
  Sterimol/B4: 6.91498  Sterimol/L: 17.0384 
 
 Surface and Volume Properties
  Accessible surface: 641.727  Positive charged surface: 467.831  Negative charged surface: 173.896  Volume: 368.5
  Hydrophobic surface: 476.374  Hydrophilic surface: 165.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.