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


AURORAFEINCHEMIE-ZINC03999352

 MMsINC code: MMs00460039
Type: Ionized
Formula: C28H43N2O2+
SMILES:   O1CCC(CC1(C)C)(CC[NH+](Cc1ccc(N(C)C)cc1)CCC)c1ccc(OC)cc1
InChI:   InChI=1/C28H42N2O2/c1-7-18-30(21-23-8-12-25(13-9-23)29(4)5)19-16-28(17-20-32-27(2,3)22-28)24-10-14-26(31-6)15-11-24/h8-15H,7,16-22H2,1-6H3/p+1/t28-/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)=107.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.664 g/mol  logS: -4.86841  SlogP: 4.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177397  Sterimol/B1: 2.4638  Sterimol/B2: 3.6881  Sterimol/B3: 5.73918
  Sterimol/B4: 11.0093  Sterimol/L: 15.6821 
 
 Surface and Volume Properties
  Accessible surface: 724.686  Positive charged surface: 587.051  Negative charged surface: 137.635  Volume: 486.375
  Hydrophobic surface: 653.776  Hydrophilic surface: 70.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00460038
AURORAFEINCHEMIE-ZINC03999352