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


ASINEX-ZINC04732274

 MMsINC code: MMs00367356
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC)c1ccc(N2CC(CC2=O)C(=O)NCCc2c3cc(OC)ccc3[nH]c2)cc1
InChI:   InChI=1/C24H27N3O4/c1-3-31-19-6-4-18(5-7-19)27-15-17(12-23(27)28)24(29)25-11-10-16-14-26-22-9-8-20(30-2)13-21(16)22/h4-9,13-14,17,26H,3,10-12,15H2,1-2H3,(H,25,29)/t17-/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)=81.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.98803  SlogP: 3.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811247  Sterimol/B1: 2.48813  Sterimol/B2: 4.56673  Sterimol/B3: 5.67534
  Sterimol/B4: 8.43433  Sterimol/L: 22.2602 
 
 Surface and Volume Properties
  Accessible surface: 753.426  Positive charged surface: 512.703  Negative charged surface: 235.575  Volume: 410.875
  Hydrophobic surface: 593.7  Hydrophilic surface: 159.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.