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


PEAKDALE-ZINC01503552

 MMsINC code: MMs02613340
Type: Neutral
Formula: C23H20N4O2
SMILES:   O(C)c1ccc(-n2ncc(c2)-c2ncc(cc2)C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C23H20N4O2/c1-29-21-10-8-20(9-11-21)27-16-19(15-26-27)22-12-7-18(14-24-22)23(28)25-13-17-5-3-2-4-6-17/h2-12,14-16H,13H2,1H3,(H,25,28)

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)=99.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.64024  SlogP: 4.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177653  Sterimol/B1: 2.48757  Sterimol/B2: 3.61664  Sterimol/B3: 3.61908
  Sterimol/B4: 9.00689  Sterimol/L: 19.9663 
 
 Surface and Volume Properties
  Accessible surface: 698.06  Positive charged surface: 428.293  Negative charged surface: 269.767  Volume: 375.125
  Hydrophobic surface: 592.922  Hydrophilic surface: 105.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.