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


ASINEX-ZINC00921401

 MMsINC code: MMs00221329
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccc(OC)cc1)C(=O)NC1CCCCC
1
InChI:   InChI=1/C29H34N4O4/c1-3-37-25-15-11-22(12-16-25)27(28(34)32-23-7-5-4-6-8-23)33(29(35)26-19-30-17-18-31-26)20-21-9-13-24(36-2)14-10-21/h9-19,23,27H,3-8,20H2,1-2H3,(H,32,34)/t27-/m1/s1

Download   format file 
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)=227.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -4.66914  SlogP: 5.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181361  Sterimol/B1: 2.52068  Sterimol/B2: 4.78759  Sterimol/B3: 7.61299
  Sterimol/B4: 8.75771  Sterimol/L: 18.859 
 
 Surface and Volume Properties
  Accessible surface: 779.4  Positive charged surface: 586.983  Negative charged surface: 192.416  Volume: 487.875
  Hydrophobic surface: 674.099  Hydrophilic surface: 105.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.