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


NCID-ZINC01563932

 MMsINC code: MMs02225673
Type: Neutral
Formula: C26H35N7+2
SMILES:   [nH+]1c2c(ccc(N)c2)c(NCCC[NH2+]CCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C26H33N7/c1-17-13-23(21-7-5-19(27)15-25(21)32-17)30-11-3-9-29-10-4-12-31-24-14-18(2)33-26-16-20(28)6-8-22(24)26/h5-8,13-16,29H,3-4,9-12,27-28H2,1-2H3,(H,30,32)(H,31,33)/p+2

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)=105.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.615 g/mol  logS: -4.13946  SlogP: 2.85094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041412  Sterimol/B1: 2.03273  Sterimol/B2: 2.39751  Sterimol/B3: 2.42871
  Sterimol/B4: 9.16322  Sterimol/L: 25.6793 
 
 Surface and Volume Properties
  Accessible surface: 847.328  Positive charged surface: 625.769  Negative charged surface: 210.908  Volume: 461.25
  Hydrophobic surface: 622.394  Hydrophilic surface: 224.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:  
   

Ions/Tautomers related molecules


MMs02225675
NCID-ZINC01563932


MMs02225674
NCID-ZINC01563932