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


ENAMINE-ZINC06849908

 MMsINC code: MMs01705520
Type: Neutral
Formula: C20H27N3O5
SMILES:   O1CCCC1CNC(=O)CN1C(=O)C(NC1=O)(CCc1ccc(OC)cc1)C
InChI:   InChI=1/C20H27N3O5/c1-20(10-9-14-5-7-15(27-2)8-6-14)18(25)23(19(26)22-20)13-17(24)21-12-16-4-3-11-28-16/h5-8,16H,3-4,9-13H2,1-2H3,(H,21,24)(H,22,26)/t16-,20-/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)=62.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.31081  SlogP: 1.23347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482854  Sterimol/B1: 2.37445  Sterimol/B2: 3.04186  Sterimol/B3: 5.00818
  Sterimol/B4: 10.4684  Sterimol/L: 18.5656 
 
 Surface and Volume Properties
  Accessible surface: 695.415  Positive charged surface: 496.564  Negative charged surface: 198.851  Volume: 371.375
  Hydrophobic surface: 523.282  Hydrophilic surface: 172.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.