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


ENAMINE-ZINC03560240

 MMsINC code: MMs01508562
Type: Neutral
Formula: C23H28N2O5
SMILES:   O1CCOc2c1cc(cc2)CCNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
InChI:   InChI=1/C23H28N2O5/c1-15(2)21(25-22(26)17-5-7-18(28-3)8-6-17)23(27)24-11-10-16-4-9-19-20(14-16)30-13-12-29-19/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,27)(H,25,26)/t21-/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)=112.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.56368  SlogP: 2.57967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455807  Sterimol/B1: 2.01265  Sterimol/B2: 3.46083  Sterimol/B3: 5.61602
  Sterimol/B4: 8.46081  Sterimol/L: 21.2528 
 
 Surface and Volume Properties
  Accessible surface: 728.843  Positive charged surface: 512.8  Negative charged surface: 216.043  Volume: 401.125
  Hydrophobic surface: 602.896  Hydrophilic surface: 125.947
 
 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.