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


COMGENEX-ZINC06740117

 MMsINC code: MMs01198962
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H28N2O3/c1-4-15(3)26-23(27)12-19(17-9-10-21-22(11-17)29-14-28-21)20-13-25-24-16(5-2)7-6-8-18(20)24/h6-11,13,15,19,25H,4-5,12,14H2,1-3H3,(H,26,27)/t15-,19-/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)=80.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.89374  SlogP: 4.89567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136188  Sterimol/B1: 3.07549  Sterimol/B2: 5.25998  Sterimol/B3: 5.85264
  Sterimol/B4: 7.65874  Sterimol/L: 17.1946 
 
 Surface and Volume Properties
  Accessible surface: 700.731  Positive charged surface: 468.804  Negative charged surface: 226.521  Volume: 395.75
  Hydrophobic surface: 528.859  Hydrophilic surface: 171.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.