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


ENAMINE-ZINC03411572

 MMsINC code: MMs01426169
Type: Neutral
Formula: C25H22N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1N(Cc2c(C1)cccc2)C(=O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c28-24(26-14-17-10-11-22-23(12-17)31-16-30-22)21-13-19-8-4-5-9-20(19)15-27(21)25(29)18-6-2-1-3-7-18/h1-12,21H,13-16H2,(H,26,28)/t21-/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)=138.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.27236  SlogP: 3.83157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154512  Sterimol/B1: 2.25321  Sterimol/B2: 3.02899  Sterimol/B3: 6.28071
  Sterimol/B4: 10.9381  Sterimol/L: 15.9485 
 
 Surface and Volume Properties
  Accessible surface: 681.659  Positive charged surface: 416.232  Negative charged surface: 265.426  Volume: 389
  Hydrophobic surface: 576.439  Hydrophilic surface: 105.22
 
 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.