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


CHEMBRIDGE-ZINC01220614

 MMsINC code: MMs00690215
Type: Tautomer
Formula: C23H23NO3
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CC=C)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H23NO3/c1-4-14-24-20(17-12-10-16(11-13-17)15(2)3)19(22(26)23(24)27)21(25)18-8-6-5-7-9-18/h4-13,15,20,26H,1,14H2,2-3H3/t20-/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)=78.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -5.86319  SlogP: 4.6698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193335  Sterimol/B1: 2.71003  Sterimol/B2: 5.99284  Sterimol/B3: 6.38805
  Sterimol/B4: 7.39767  Sterimol/L: 14.6289 
 
 Surface and Volume Properties
  Accessible surface: 640.209  Positive charged surface: 369.831  Negative charged surface: 270.378  Volume: 367.75
  Hydrophobic surface: 441.904  Hydrophilic surface: 198.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00690214
CHEMBRIDGE-ZINC01220614