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


ASINEX-ZINC04866234

 MMsINC code: MMs00389783
Type: Ionized
Formula: C26H38NO3+
SMILES:   O1CC[NH+](CC1)C(c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C26H37NO3/c1-25(2,3)21-16-19(17-22(24(21)28)26(4,5)6)23(27-12-14-30-15-13-27)18-8-10-20(29-7)11-9-18/h8-11,16-17,23,28H,12-15H2,1-7H3/p+1/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)=131.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -6.39201  SlogP: 4.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46831  Sterimol/B1: 2.18293  Sterimol/B2: 5.70972  Sterimol/B3: 7.55907
  Sterimol/B4: 9.75869  Sterimol/L: 14.4992 
 
 Surface and Volume Properties
  Accessible surface: 718.272  Positive charged surface: 557.465  Negative charged surface: 160.807  Volume: 447.625
  Hydrophobic surface: 586.347  Hydrophilic surface: 131.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00389782
ASINEX-ZINC04866234