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


CHEMBRIDGE-ZINC03464548

 MMsINC code: MMs00753546
Type: Neutral
Formula: C21H18N4O
SMILES:   O=C(Nc1cc2c(cc1)cccc2)Nc1cc2nc(C)c(nc2cc1)C
InChI:   InChI=1/C21H18N4O/c1-13-14(2)23-20-12-18(9-10-19(20)22-13)25-21(26)24-17-8-7-15-5-3-4-6-16(15)11-17/h3-12H,1-2H3,(H2,24,25,26)

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)=108.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -5.05591  SlogP: 5.04384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265879  Sterimol/B1: 2.99253  Sterimol/B2: 3.24471  Sterimol/B3: 4.13905
  Sterimol/B4: 6.29187  Sterimol/L: 19.2831 
 
 Surface and Volume Properties
  Accessible surface: 621.042  Positive charged surface: 370.413  Negative charged surface: 240.392  Volume: 331.125
  Hydrophobic surface: 524.152  Hydrophilic surface: 96.89
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.