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


NCID-ZINC05389798

 MMsINC code: MMs02458029
Type: Neutral
Formula: C25H29N6+
SMILES:   [NH+](CCNc1cc2nc3cc(N=Nc4ccc(N(C)C)cc4)ccc3cc2cc1)(C)C
InChI:   InChI=1/C25H28N6/c1-30(2)14-13-26-21-7-5-18-15-19-6-8-22(17-25(19)27-24(18)16-21)29-28-20-9-11-23(12-10-20)31(3)4/h5-12,15-17,26H,13-14H2,1-4H3/p+1/b29-28+

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)=116.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.549 g/mol  logS: -5.31027  SlogP: 4.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623508  Sterimol/B1: 2.32694  Sterimol/B2: 2.45043  Sterimol/B3: 3.74901
  Sterimol/B4: 8.49383  Sterimol/L: 25.7905 
 
 Surface and Volume Properties
  Accessible surface: 781.36  Positive charged surface: 570.388  Negative charged surface: 200.121  Volume: 430.875
  Hydrophobic surface: 677.747  Hydrophilic surface: 103.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02458030
NCID-ZINC05389798