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


AURORAFEINCHEMIE-ZINC02110337

 MMsINC code: MMs00450351
Type: Ionized
Formula: C26H36NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)\C(=C\C1C(CCC=C1C)(C)C)\C
)c2OC
InChI:   InChI=1/C26H35NO4/c1-16-8-7-10-26(3,4)19(16)12-17(2)21(28)14-20-23-18(9-11-27(20)5)13-22-24(25(23)29-6)31-15-30-22/h8,12-13,19-20H,7,9-11,14-15H2,1-6H3/p+1/b17-12+/t19-,20+/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)=71.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -5.46857  SlogP: 3.91927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.353275  Sterimol/B1: 3.32289  Sterimol/B2: 5.16908  Sterimol/B3: 6.62157
  Sterimol/B4: 6.68593  Sterimol/L: 14.321 
 
 Surface and Volume Properties
  Accessible surface: 631.638  Positive charged surface: 507.585  Negative charged surface: 124.054  Volume: 444.75
  Hydrophobic surface: 519.05  Hydrophilic surface: 112.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00450350
AURORAFEINCHEMIE-ZINC02110337