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


COMGENEX-ZINC06833883

 MMsINC code: MMs01213137
Type: Neutral
Formula: C23H22N2O3
SMILES:   o1cccc1CNC(=O)CC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N2O3/c1-27-17-10-8-16(9-11-17)20(13-23(26)25-14-18-5-4-12-28-18)21-15-24-22-7-3-2-6-19(21)22/h2-12,15,20,24H,13-14H2,1H3,(H,25,26)/t20-/m0/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)=82.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -4.97661  SlogP: 4.8743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127657  Sterimol/B1: 2.21475  Sterimol/B2: 3.73276  Sterimol/B3: 4.89273
  Sterimol/B4: 11.1657  Sterimol/L: 17.5374 
 
 Surface and Volume Properties
  Accessible surface: 671.856  Positive charged surface: 410.209  Negative charged surface: 258.688  Volume: 368.125
  Hydrophobic surface: 574.155  Hydrophilic surface: 97.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.