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


NCID-ZINC05567380

 MMsINC code: MMs02476042
Type: Neutral
Formula: C34H28N6
SMILES:   n1c(cc(nc1N)C(c1ccccc1)c1ccccc1)-c1nc(nc(c1)C(c1ccccc1)c1ccc
cc1)N
InChI:   InChI=1/C34H28N6/c35-33-37-27(21-29(39-33)31(23-13-5-1-6-14-23)24-15-7-2-8-16-24)28-22-30(40-34(36)38-28)32(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,31-32H,(H2,35,37,39)(H2,36,38,40)

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)=116.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.64 g/mol  logS: -9.39644  SlogP: 6.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213057  Sterimol/B1: 2.49389  Sterimol/B2: 5.69918  Sterimol/B3: 6.64074
  Sterimol/B4: 9.14395  Sterimol/L: 16.5707 
 
 Surface and Volume Properties
  Accessible surface: 847.664  Positive charged surface: 525.926  Negative charged surface: 321.738  Volume: 510.875
  Hydrophobic surface: 649.422  Hydrophilic surface: 198.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.