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


COMGENEX-ZINC06835788

 MMsINC code: MMs01214511
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(C)c1cc(OC)ccc1C(=O)N(CCC)CC(=O)N(Cc1n(ccc1)C)C1CC1
InChI:   InChI=1/C23H31N3O4/c1-5-12-25(23(28)20-11-10-19(29-3)14-21(20)30-4)16-22(27)26(17-8-9-17)15-18-7-6-13-24(18)2/h6-7,10-11,13-14,17H,5,8-9,12,15-16H2,1-4H3

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)=125.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -2.93177  SlogP: 3.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160371  Sterimol/B1: 2.30892  Sterimol/B2: 2.40394  Sterimol/B3: 8.08838
  Sterimol/B4: 8.93601  Sterimol/L: 17.4288 
 
 Surface and Volume Properties
  Accessible surface: 706.183  Positive charged surface: 524.346  Negative charged surface: 181.837  Volume: 417.75
  Hydrophobic surface: 570.875  Hydrophilic surface: 135.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.