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


CHEMDIV-ZINC01201200

 MMsINC code: MMs00864076
Type: Tautomer
Formula: C26H23NO4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCc2ccccc2)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C26H23NO4/c1-31-21-14-12-20(13-15-21)24(28)22-23(19-10-6-3-7-11-19)27(26(30)25(22)29)17-16-18-8-4-2-5-9-18/h2-15,23,28H,16-17H2,1H3/b24-22-/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)=115.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.74235  SlogP: 4.45507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142485  Sterimol/B1: 2.80133  Sterimol/B2: 3.33491  Sterimol/B3: 6.48776
  Sterimol/B4: 8.84706  Sterimol/L: 17.6444 
 
 Surface and Volume Properties
  Accessible surface: 665.731  Positive charged surface: 396.046  Negative charged surface: 269.686  Volume: 402
  Hydrophobic surface: 547.046  Hydrophilic surface: 118.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00864074
CHEMDIV-ZINC01201200