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


NCID-ZINC01574845

 MMsINC code: MMs02233850
Type: Tautomer
Formula: C24H40N6+4
SMILES:   [nH+]1c2c3c([nH+]c(cc3NCCC[NH+](C)C)C)ccc2c(NCCC[NH+](C)C)cc
1C
InChI:   InChI=1/C24H36N6/c1-17-16-22(26-12-8-14-30(5)6)23-20(27-17)10-9-19-21(15-18(2)28-24(19)23)25-11-7-13-29(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3,(H,25,28)(H,26,27)/p+4

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)=117.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.626 g/mol  logS: -2.88342  SlogP: 0.13104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306606  Sterimol/B1: 2.36303  Sterimol/B2: 3.22275  Sterimol/B3: 3.56559
  Sterimol/B4: 12.3191  Sterimol/L: 20.8418 
 
 Surface and Volume Properties
  Accessible surface: 789.747  Positive charged surface: 672.915  Negative charged surface: 105.435  Volume: 450.375
  Hydrophobic surface: 601.992  Hydrophilic surface: 187.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02233849
NCID-ZINC01574845