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


ENAMINE-ZINC03270478

 MMsINC code: MMs01342240
Type: Neutral
Formula: C29H28N2O5
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(OCC(=O)N(Cc1ccccc1)CC)=
O
InChI:   InChI=1/C29H28N2O5/c1-4-31(18-20-10-6-5-7-11-20)28(32)19-36-29(33)23-17-25(30-24-13-9-8-12-22(23)24)21-14-15-26(34-2)27(16-21)35-3/h5-17H,4,18-19H2,1-3H3

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)=146.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.552 g/mol  logS: -7.01278  SlogP: 5.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640689  Sterimol/B1: 2.13979  Sterimol/B2: 6.02283  Sterimol/B3: 7.39927
  Sterimol/B4: 9.82722  Sterimol/L: 20.1736 
 
 Surface and Volume Properties
  Accessible surface: 821.119  Positive charged surface: 534.877  Negative charged surface: 275.849  Volume: 470.875
  Hydrophobic surface: 701.77  Hydrophilic surface: 119.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.