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


CHEMDIV-ZINC06811739

 MMsINC code: MMs01039519
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CC)c1ccc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C24H26N2O5/c1-3-31-21-12-6-18(7-13-21)25-23(27)16-26-19(9-15-24(28)29)8-14-22(26)17-4-10-20(30-2)11-5-17/h4-8,10-14H,3,9,15-16H2,1-2H3,(H,25,27)(H,28,29)

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)=105.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.6074  SlogP: 4.48467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674669  Sterimol/B1: 2.4457  Sterimol/B2: 4.779  Sterimol/B3: 4.96244
  Sterimol/B4: 10.2805  Sterimol/L: 18.1742 
 
 Surface and Volume Properties
  Accessible surface: 727.294  Positive charged surface: 480.24  Negative charged surface: 247.054  Volume: 407
  Hydrophobic surface: 554.465  Hydrophilic surface: 172.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01039520
CHEMDIV-ZINC06811739