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


IBS-ZINC00891795

 MMsINC code: MMs01758280
Type: Neutral
Formula: C22H18N4O
SMILES:   O=C(N)c1ccc(cc1)-c1nnc(NCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C22H18N4O/c23-21(27)17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)22(26-25-20)24-14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,27)(H,24,26)

Download   format file 
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)=117.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.413 g/mol  logS: -6.52036  SlogP: 4.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355575  Sterimol/B1: 3.24954  Sterimol/B2: 3.57609  Sterimol/B3: 3.70637
  Sterimol/B4: 6.5307  Sterimol/L: 20.1711 
 
 Surface and Volume Properties
  Accessible surface: 630.878  Positive charged surface: 340.355  Negative charged surface: 276.244  Volume: 345.5
  Hydrophobic surface: 471.896  Hydrophilic surface: 158.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.