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


COMGENEX-ZINC06736004

 MMsINC code: MMs01198054
Type: Neutral
Formula: C25H26N2O3
SMILES:   o1cccc1CNC(=O)CC(c1cc(OC)ccc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H26N2O3/c1-3-17-7-5-11-21-23(16-27-25(17)21)22(18-8-4-9-19(13-18)29-2)14-24(28)26-15-20-10-6-12-30-20/h4-13,16,22,27H,3,14-15H2,1-2H3,(H,26,28)/t22-/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)=85.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.6523  SlogP: 5.43667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115198  Sterimol/B1: 3.34206  Sterimol/B2: 4.75569  Sterimol/B3: 6.1124
  Sterimol/B4: 9.12235  Sterimol/L: 18.6301 
 
 Surface and Volume Properties
  Accessible surface: 724.184  Positive charged surface: 454.421  Negative charged surface: 264.358  Volume: 403.375
  Hydrophobic surface: 609.193  Hydrophilic surface: 114.991
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.