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


NCID-ZINC04416553

 MMsINC code: MMs02386352
Type: Tautomer
Formula: C21H41N
SMILES:   N(CC(CCCC)CC)(CC(CCCC)CC)C=1CCCC=1
InChI:   InChI=1/C21H41N/c1-5-9-13-19(7-3)17-22(21-15-11-12-16-21)18-20(8-4)14-10-6-2/h15,19-20H,5-14,16-18H2,1-4H3/t19-,20-/m1/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)=47.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.566 g/mol  logS: -5.75751  SlogP: 6.789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135141  Sterimol/B1: 2.99387  Sterimol/B2: 5.13924  Sterimol/B3: 5.18472
  Sterimol/B4: 6.18761  Sterimol/L: 17.0297 
 
 Surface and Volume Properties
  Accessible surface: 649.871  Positive charged surface: 499.824  Negative charged surface: 150.047  Volume: 377.625
  Hydrophobic surface: 544.52  Hydrophilic surface: 105.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02386351
NCID-ZINC04416553