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


NCID-ZINC04216649

 MMsINC code: MMs02383248
Type: Neutral
Formula: C28H27N7+2
SMILES:   [NH2+]=C(N)c1cc(NN=Nc2cc3c(c4c([n+](CC)c3-c3ccccc3)cc(N)cc4)
cc2)ccc1
InChI:   InChI=1/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/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)=114.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.573 g/mol  logS: -8.18277  SlogP: 4.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052957  Sterimol/B1: 2.60146  Sterimol/B2: 5.68314  Sterimol/B3: 5.82737
  Sterimol/B4: 7.71474  Sterimol/L: 21.3856 
 
 Surface and Volume Properties
  Accessible surface: 789.537  Positive charged surface: 507.182  Negative charged surface: 269.44  Volume: 460.375
  Hydrophobic surface: 547.141  Hydrophilic surface: 242.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02383249
NCID-ZINC04216649