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


CHEMDIV-ZINC02952249

 MMsINC code: MMs00897394
Type: Neutral
Formula: C26H22N4O3
SMILES:   O=C1N(Cc2ccc(cc2)C(=O)NCCc2c3c([nH]c2)cccc3)C(=O)Nc2c1cccc2
InChI:   InChI=1/C26H22N4O3/c31-24(27-14-13-19-15-28-22-7-3-1-5-20(19)22)18-11-9-17(10-12-18)16-30-25(32)21-6-2-4-8-23(21)29-26(30)33/h1-12,15,28H,13-14,16H2,(H,27,31)(H,29,33)

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)=57.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.487 g/mol  logS: -5.86521  SlogP: 4.59467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411753  Sterimol/B1: 3.08872  Sterimol/B2: 3.5151  Sterimol/B3: 4.52995
  Sterimol/B4: 6.51407  Sterimol/L: 21.8923 
 
 Surface and Volume Properties
  Accessible surface: 727.406  Positive charged surface: 421.372  Negative charged surface: 301.314  Volume: 417.375
  Hydrophobic surface: 547.85  Hydrophilic surface: 179.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.