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


NIH-ZINC04195356

 MMsINC code: MMs02533224
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1c2c(ccc(NC(=O)C3CC(=O)N(C3)Cc3ccc(cc3)C)c2)C(=CC1=O)C
InChI:   InChI=1/C23H22N2O4/c1-14-3-5-16(6-4-14)12-25-13-17(10-21(25)26)23(28)24-18-7-8-19-15(2)9-22(27)29-20(19)11-18/h3-9,11,17H,10,12-13H2,1-2H3,(H,24,28)/t17-/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)=89.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.39913  SlogP: 3.57092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756916  Sterimol/B1: 2.27515  Sterimol/B2: 2.67573  Sterimol/B3: 5.37719
  Sterimol/B4: 8.52653  Sterimol/L: 18.547 
 
 Surface and Volume Properties
  Accessible surface: 668.007  Positive charged surface: 403.534  Negative charged surface: 264.473  Volume: 372.875
  Hydrophobic surface: 521.185  Hydrophilic surface: 146.822
 
 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.