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


ENAMINE-ZINC03460312

 MMsINC code: MMs01456847
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)NC(CCc2ccccc2)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-16(13-14-17-9-5-3-6-10-17)23-19(26)15-25-20(27)22(2,24-21(25)28)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,26)(H,24,28)/t16-,22-/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)=58.1528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.66052  SlogP: 2.90257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108588  Sterimol/B1: 2.18977  Sterimol/B2: 3.85374  Sterimol/B3: 6.55402
  Sterimol/B4: 7.41537  Sterimol/L: 18.5083 
 
 Surface and Volume Properties
  Accessible surface: 673.371  Positive charged surface: 404.775  Negative charged surface: 268.596  Volume: 376.5
  Hydrophobic surface: 523.092  Hydrophilic surface: 150.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.