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


ASINEX-ZINC04042364

 MMsINC code: MMs00298041
Type: Tautomer
Formula: C26H36N2O3
SMILES:   O=C1C2C(=NC(C)=C(C(OCCCCC)=O)C2c2ccc(N(C)C)cc2)CC(C1)(C)C
InChI:   InChI=1/C26H36N2O3/c1-7-8-9-14-31-25(30)22-17(2)27-20-15-26(3,4)16-21(29)24(20)23(22)18-10-12-19(13-11-18)28(5)6/h10-13,23-24H,7-9,14-16H2,1-6H3/t23-,24-/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)=180.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -5.58547  SlogP: 5.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121513  Sterimol/B1: 3.4395  Sterimol/B2: 5.3704  Sterimol/B3: 5.44528
  Sterimol/B4: 8.5966  Sterimol/L: 18.4747 
 
 Surface and Volume Properties
  Accessible surface: 734.866  Positive charged surface: 568.881  Negative charged surface: 165.985  Volume: 438.25
  Hydrophobic surface: 635.037  Hydrophilic surface: 99.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00298038
ASINEX-ZINC04042364