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


NCID-ZINC01622276

 MMsINC code: MMs02270083
Type: Neutral
Formula: C26H44N4+2
SMILES:   [NH+](C(C([NH+](CC)CC)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)(CC)CC
InChI:   InChI=1/C26H42N4/c1-9-29(10-2)25(21-13-17-23(18-14-21)27(5)6)26(30(11-3)12-4)22-15-19-24(20-16-22)28(7)8/h13-20,25-26H,9-12H2,1-8H3/p+2/t25-,26-/m1/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)=149.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.666 g/mol  logS: -4.037  SlogP: 2.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337197  Sterimol/B1: 3.33313  Sterimol/B2: 4.77106  Sterimol/B3: 7.24249
  Sterimol/B4: 7.89974  Sterimol/L: 12.6812 
 
 Surface and Volume Properties
  Accessible surface: 722.533  Positive charged surface: 621.797  Negative charged surface: 100.735  Volume: 477
  Hydrophobic surface: 641.871  Hydrophilic surface: 80.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs02270084
NCID-ZINC01622276


MMs02270085
NCID-ZINC01622276