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


CHEMBRIDGE-ZINC04820168

 MMsINC code: MMs00792351
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O(C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)21(26)19-20(17-6-5-7-18(14-17)29-4)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,20,27H,12-13H2,1-4H3/t20-/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)=103.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.28479  SlogP: 3.23902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303565  Sterimol/B1: 2.38578  Sterimol/B2: 3.08536  Sterimol/B3: 7.94513
  Sterimol/B4: 9.77366  Sterimol/L: 15.1371 
 
 Surface and Volume Properties
  Accessible surface: 689.022  Positive charged surface: 480.216  Negative charged surface: 208.806  Volume: 392.875
  Hydrophobic surface: 569.852  Hydrophilic surface: 119.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00792350
CHEMBRIDGE-ZINC04820168