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


NCID-ZINC01727083

 MMsINC code: MMs02350715
Type: Tautomer
Formula: C26H32N6
SMILES:   n1c2c(cc(N)cc2)c(NCCCCCCNc2cc(nc3c2cc(N)cc3)C)cc1C
InChI:   InChI=1/C26H32N6/c1-17-13-25(21-15-19(27)7-9-23(21)31-17)29-11-5-3-4-6-12-30-26-14-18(2)32-24-10-8-20(28)16-22(24)26/h7-10,13-16H,3-6,11-12,27-28H2,1-2H3,(H,29,31)(H,30,32)

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)=116.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.584 g/mol  logS: -4.82484  SlogP: 5.64864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00490961  Sterimol/B1: 1.969  Sterimol/B2: 2.3774  Sterimol/B3: 2.51511
  Sterimol/B4: 9.92804  Sterimol/L: 23.2711 
 
 Surface and Volume Properties
  Accessible surface: 808.42  Positive charged surface: 560.967  Negative charged surface: 236.269  Volume: 440.75
  Hydrophobic surface: 628.063  Hydrophilic surface: 180.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs02350714
NCID-ZINC01727083