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


AURORAFEINCHEMIE-ZINC04029173

 MMsINC code: MMs00463299
Type: Neutral
Formula: C25H46N2O3
SMILES:   O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCCCN(C)C
InChI:   InChI=1/C25H46N2O3/c1-4-5-8-12-22(28)17-15-21-16-18-24(29)23(21)13-9-6-7-10-14-25(30)26-19-11-20-27(2)3/h15,17,21-23,28H,4-14,16,18-20H2,1-3H3,(H,26,30)/b17-15+/t21-,22-,23+/m0/s1

Download   format file 
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)=39.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.654 g/mol  logS: -4.14865  SlogP: 4.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160973  Sterimol/B1: 2.27452  Sterimol/B2: 2.71951  Sterimol/B3: 4.14699
  Sterimol/B4: 10.0271  Sterimol/L: 29.7067 
 
 Surface and Volume Properties
  Accessible surface: 893.08  Positive charged surface: 731.892  Negative charged surface: 161.187  Volume: 470.875
  Hydrophobic surface: 737.599  Hydrophilic surface: 155.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:  
   

Ions/Tautomers related molecules


MMs00463300
AURORAFEINCHEMIE-ZINC04029173