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


ENAMINE-ZINC05600587

MMsINC code: MMs01626078

Type: Neutral
Formula: C24H18N4O
SMILES:   O=C1NC(C(=C(N1)c1ccccc1)c1nc2c(cc1)cccc2)c1ncccc1
InChI:   InChI=1/C24H18N4O/c29-24-27-22(17-9-2-1-3-10-17)21(23(28-24)20-12-6-7-15-25-20)19-14-13-16-8-4-5-11-18(16)26-19/h1-15,23H,(H2,27,28,29)/t23-/m1/s1

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)=88.1047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.435 g/mol  logS: -5.27407  SlogP: 4.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235271  Sterimol/B1: 2.27858  Sterimol/B2: 3.23649  Sterimol/B3: 5.24048
  Sterimol/B4: 9.14023  Sterimol/L: 13.073 
 
 Surface and Volume Properties
  Accessible surface: 599.499  Positive charged surface: 360.603  Negative charged surface: 238.055  Volume: 362
  Hydrophobic surface: 508.115  Hydrophilic surface: 91.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.