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


ENAMINE-ZINC05959696

 MMsINC code: MMs01648837
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1c2c(ccc(c2)C)C(=CC1=O)CN1C(=O)C(NC1=O)(CCC)c1ccccc1
InChI:   InChI=1/C23H22N2O4/c1-3-11-23(17-7-5-4-6-8-17)21(27)25(22(28)24-23)14-16-13-20(26)29-19-12-15(2)9-10-18(16)19/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,28)/t23-/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)=78.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -6.51056  SlogP: 3.85632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223854  Sterimol/B1: 2.22521  Sterimol/B2: 3.82472  Sterimol/B3: 6.76547
  Sterimol/B4: 7.31852  Sterimol/L: 15.6343 
 
 Surface and Volume Properties
  Accessible surface: 622.643  Positive charged surface: 358.239  Negative charged surface: 264.404  Volume: 368.25
  Hydrophobic surface: 464.371  Hydrophilic surface: 158.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.