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


CHEMDIV-ZINC06873087

 MMsINC code: MMs01050249
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C23H26N2O4/c1-4-29-23(28)16-9-7-10-18(13-16)24-21(26)20(12-15(2)3)25-14-17-8-5-6-11-19(17)22(25)27/h5-11,13,15,20H,4,12,14H2,1-3H3,(H,24,26)/t20-/m1/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)=107.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.81221  SlogP: 4.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610162  Sterimol/B1: 3.57727  Sterimol/B2: 4.27066  Sterimol/B3: 4.38839
  Sterimol/B4: 6.6125  Sterimol/L: 20.4967 
 
 Surface and Volume Properties
  Accessible surface: 705.314  Positive charged surface: 445.598  Negative charged surface: 259.716  Volume: 389.875
  Hydrophobic surface: 550.914  Hydrophilic surface: 154.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.