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


COMGENEX-ZINC06773881

 MMsINC code: MMs01205854
Type: Tautomer
Formula: C17H22N2O3
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(O)=O)c2CCC)cc1
InChI:   InChI=1/C17H22N2O3/c1-4-6-14-16(17(20)21)15(7-5-2)19(18-14)12-8-10-13(22-3)11-9-12/h8-11H,4-7H2,1-3H3,(H,20,21)

Download   format file 
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)=71.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.61933  SlogP: 3.48404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829225  Sterimol/B1: 2.42222  Sterimol/B2: 3.00352  Sterimol/B3: 4.0105
  Sterimol/B4: 8.64095  Sterimol/L: 16.0374 
 
 Surface and Volume Properties
  Accessible surface: 574.722  Positive charged surface: 397.919  Negative charged surface: 176.803  Volume: 305.5
  Hydrophobic surface: 426.18  Hydrophilic surface: 148.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01205853
COMGENEX-ZINC06773881