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


ENAMINE-ZINC07056429

 MMsINC code: MMs01721149
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H28N2O5/c1-5-29-19-13-9-16(10-14-19)21(26)25-20(15(3)4)22(27)24-18-11-7-17(8-12-18)23(28)30-6-2/h7-15,20H,5-6H2,1-4H3,(H,24,27)(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)=116.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.34472  SlogP: 3.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359499  Sterimol/B1: 2.46194  Sterimol/B2: 3.32667  Sterimol/B3: 4.46678
  Sterimol/B4: 10.3175  Sterimol/L: 21.0687 
 
 Surface and Volume Properties
  Accessible surface: 748.453  Positive charged surface: 484.847  Negative charged surface: 263.605  Volume: 405
  Hydrophobic surface: 567.359  Hydrophilic surface: 181.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.