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


ENAMINE-ZINC06510738

 MMsINC code: MMs01667275
Type: Neutral
Formula: C23H26N4O4
SMILES:   O1CCCC1COc1ccc(cc1)C(=O)NNC(=O)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C23H26N4O4/c1-3-27-15(2)24-20-13-17(8-11-21(20)27)23(29)26-25-22(28)16-6-9-18(10-7-16)31-14-19-5-4-12-30-19/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,25,28)(H,26,29)/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)=105.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -4.96201  SlogP: 3.26362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00953974  Sterimol/B1: 2.28834  Sterimol/B2: 3.88356  Sterimol/B3: 4.41699
  Sterimol/B4: 5.92637  Sterimol/L: 24.0112 
 
 Surface and Volume Properties
  Accessible surface: 747.977  Positive charged surface: 478.501  Negative charged surface: 269.475  Volume: 405
  Hydrophobic surface: 584.673  Hydrophilic surface: 163.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.