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


TIMTEC-ZINC01063536

 MMsINC code: MMs03946813
Type: Neutral
Formula: C28H34N6+2
SMILES:   [n+]1(c2c([nH]c1CNc1[n+](c3c([nH]1)cccc3)CCN(CC)CC)cccc2)Cc1
ccccc1
InChI:   InChI=1/C28H32N6/c1-3-32(4-2)18-19-33-25-16-10-9-15-24(25)31-28(33)29-20-27-30-23-14-8-11-17-26(23)34(27)21-22-12-6-5-7-13-22/h5-17H,3-4,18-21H2,1-2H3,(H,29,31)/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)=98.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.622 g/mol  logS: -6.28165  SlogP: 5.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258515  Sterimol/B1: 2.19602  Sterimol/B2: 4.8305  Sterimol/B3: 5.82239
  Sterimol/B4: 11.0421  Sterimol/L: 16.9473 
 
 Surface and Volume Properties
  Accessible surface: 736.211  Positive charged surface: 494.76  Negative charged surface: 241.451  Volume: 474.625
  Hydrophobic surface: 609.955  Hydrophilic surface: 126.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 5
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.