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


ENAMINE-ZINC03459673

 MMsINC code: MMs01456440
Type: Neutral
Formula: C21H25N3O4
SMILES:   O=C1N(CC(=O)c2cc(n(CCOC)c2C)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C21H25N3O4/c1-14-12-17(15(2)23(14)10-11-28-4)18(25)13-24-19(26)21(3,22-20(24)27)16-8-6-5-7-9-16/h5-9,12H,10-11,13H2,1-4H3,(H,22,27)/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)=63.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.3355  SlogP: 2.97914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724794  Sterimol/B1: 2.36107  Sterimol/B2: 4.19525  Sterimol/B3: 5.05658
  Sterimol/B4: 7.19764  Sterimol/L: 20.1328 
 
 Surface and Volume Properties
  Accessible surface: 667.597  Positive charged surface: 433.38  Negative charged surface: 234.217  Volume: 374
  Hydrophobic surface: 528.454  Hydrophilic surface: 139.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.