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


CHEMBRIDGE-ZINC04802260

 MMsINC code: MMs00787070
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CC)c1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O3/c1-3-29-19-10-8-17(9-11-19)14-22(26-16(2)27)23(28)24-13-12-18-15-25-21-7-5-4-6-20(18)21/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,24,28)(H,26,27)/b22-14+

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)=103.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.77917  SlogP: 3.40247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483992  Sterimol/B1: 2.33607  Sterimol/B2: 3.36835  Sterimol/B3: 3.55476
  Sterimol/B4: 11.9562  Sterimol/L: 17.5641 
 
 Surface and Volume Properties
  Accessible surface: 704.915  Positive charged surface: 449.372  Negative charged surface: 251.268  Volume: 385.375
  Hydrophobic surface: 558.034  Hydrophilic surface: 146.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.