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


COMGENEX-ZINC06837240

 MMsINC code: MMs01215597
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1ccccc1C(CC(=O)NCCOC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H28N2O3/c1-4-16-8-7-10-18-20(15-25-23(16)18)19(14-22(26)24-12-13-27-2)17-9-5-6-11-21(17)28-3/h5-11,15,19,25H,4,12-14H2,1-3H3,(H,24,26)/t19-/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)=92.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.27547  SlogP: 4.02347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151607  Sterimol/B1: 4.19838  Sterimol/B2: 4.79509  Sterimol/B3: 6.07578
  Sterimol/B4: 7.56805  Sterimol/L: 18.2226 
 
 Surface and Volume Properties
  Accessible surface: 693.667  Positive charged surface: 516.232  Negative charged surface: 173.408  Volume: 386.875
  Hydrophobic surface: 603.091  Hydrophilic surface: 90.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.