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


ASINEX-ZINC04240606

 MMsINC code: MMs00321222
Type: Neutral
Formula: C25H32N2O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(OCC)cc1)C1CCCC1
InChI:   InChI=1/C25H32N2O4/c1-2-30-21-15-13-18(14-16-21)23(24(28)26-19-8-3-4-9-19)27(20-10-5-6-11-20)25(29)22-12-7-17-31-22/h7,12-17,19-20,23H,2-6,8-11H2,1H3,(H,26,28)/t23-/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)=148.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -5.40649  SlogP: 4.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361344  Sterimol/B1: 2.50301  Sterimol/B2: 5.0124  Sterimol/B3: 6.835
  Sterimol/B4: 10.2869  Sterimol/L: 16.3332 
 
 Surface and Volume Properties
  Accessible surface: 715.233  Positive charged surface: 499.291  Negative charged surface: 215.942  Volume: 422.625
  Hydrophobic surface: 659.615  Hydrophilic surface: 55.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.