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


AURORAFEINCHEMIE-ZINC04029150

 MMsINC code: MMs00463293
Type: Ionized
Formula: C26H42NO3+
SMILES:   O(C(=O)C)C1CC2CCC3C4CC([NH+]5CCCCC5)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H41NO3/c1-17(28)30-19-9-11-25(2)18(15-19)7-8-20-21(25)10-12-26(3)22(20)16-23(24(26)29)27-13-5-4-6-14-27/h18-23H,4-16H2,1-3H3/p+1/t18-,19+,20+,21-,22+,23-,25-,26-/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)=81.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.626 g/mol  logS: -5.91041  SlogP: 3.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119683  Sterimol/B1: 2.19672  Sterimol/B2: 2.66174  Sterimol/B3: 5.84082
  Sterimol/B4: 9.08335  Sterimol/L: 18.0485 
 
 Surface and Volume Properties
  Accessible surface: 677.713  Positive charged surface: 518.297  Negative charged surface: 159.415  Volume: 435.75
  Hydrophobic surface: 571.819  Hydrophilic surface: 105.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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:


MMs00463292
AURORAFEINCHEMIE-ZINC04029150