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


IBS-ZINC05245957

 MMsINC code: MMs01933969
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C)CC(C)=C
InChI:   InChI=1/C22H27N5/c1-16(2)15-25-9-11-26(12-10-25)21-13-18(4)24-22-20(14-23-27(21)22)19-7-5-17(3)6-8-19/h5-8,13-14H,1,9-12,15H2,2-4H3/p+1

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)=120.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -4.59907  SlogP: 2.53952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350067  Sterimol/B1: 3.30007  Sterimol/B2: 3.41944  Sterimol/B3: 3.62992
  Sterimol/B4: 8.30248  Sterimol/L: 19.5155 
 
 Surface and Volume Properties
  Accessible surface: 676.071  Positive charged surface: 482.655  Negative charged surface: 193.416  Volume: 384.375
  Hydrophobic surface: 599.585  Hydrophilic surface: 76.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01933970
IBS-ZINC05245957