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


CHEMSTAR-ZINC04016183

 MMsINC code: MMs01087312
Type: Tautomer
Formula: C30H24N4
SMILES:   n1c2c(cccc2)c(N2CCN(CC2)c2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C30H24N4/c1-5-13-25-21(9-1)29(22-10-2-6-14-26(22)31-25)33-17-19-34(20-18-33)30-23-11-3-7-15-27(23)32-28-16-8-4-12-24(28)30/h1-16H,17-20H2

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)=316.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.55 g/mol  logS: -8.05332  SlogP: 6.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331675  Sterimol/B1: 3.08762  Sterimol/B2: 3.56972  Sterimol/B3: 3.58782
  Sterimol/B4: 9.79855  Sterimol/L: 17.1623 
 
 Surface and Volume Properties
  Accessible surface: 693.176  Positive charged surface: 402.422  Negative charged surface: 278.899  Volume: 431.25
  Hydrophobic surface: 619.991  Hydrophilic surface: 73.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01087311
CHEMSTAR-ZINC04016183