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


IBS-ZINC02297364

 MMsINC code: MMs01826675
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C(N1C=CN(C(=O)C)C(C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)
C
InChI:   InChI=1/C24H22N4O2/c1-15(29)27-11-12-28(16(2)30)24(20-14-26-22-10-6-4-8-18(20)22)23(27)19-13-25-21-9-5-3-7-17(19)21/h3-14,23-26H,1-2H3/t23-,24+

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)=154.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -4.04218  SlogP: 4.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412321  Sterimol/B1: 2.32725  Sterimol/B2: 3.3234  Sterimol/B3: 8.55626
  Sterimol/B4: 8.75761  Sterimol/L: 13.9839 
 
 Surface and Volume Properties
  Accessible surface: 615.54  Positive charged surface: 359.887  Negative charged surface: 252.33  Volume: 379.375
  Hydrophobic surface: 500.493  Hydrophilic surface: 115.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.