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


CHEMDIV-ZINC06753019

 MMsINC code: MMs01016184
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(CC)c1ccc(cc1OC)C1N(CCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O5/c1-3-30-16-9-8-13(12-17(16)29-2)21-18-19(14-6-4-5-7-15(14)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(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)=138.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.16294  SlogP: 2.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314888  Sterimol/B1: 2.5371  Sterimol/B2: 3.17481  Sterimol/B3: 6.90519
  Sterimol/B4: 9.30762  Sterimol/L: 13.8519 
 
 Surface and Volume Properties
  Accessible surface: 640.066  Positive charged surface: 456.097  Negative charged surface: 183.969  Volume: 377.125
  Hydrophobic surface: 423.724  Hydrophilic surface: 216.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.