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


ASINEX-ZINC00778976

 MMsINC code: MMs00158846
Type: Tautomer
Formula: C23H26N2O4
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H26N2O4/c1-14-5-7-17(8-6-14)21(27)19-20(16-9-11-18(12-10-16)24(3)4)25(13-15(2)26)23(29)22(19)28/h5-12,15,19-20,26H,13H2,1-4H3/t15-,19-,20-/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)=123.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.28694  SlogP: 2.48882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173819  Sterimol/B1: 2.4623  Sterimol/B2: 2.81893  Sterimol/B3: 5.70617
  Sterimol/B4: 9.4194  Sterimol/L: 15.3773 
 
 Surface and Volume Properties
  Accessible surface: 641.167  Positive charged surface: 436.961  Negative charged surface: 204.205  Volume: 387.875
  Hydrophobic surface: 491.965  Hydrophilic surface: 149.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00158844
ASINEX-ZINC00778976