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


IBS-ZINC02370418

 MMsINC code: MMs01845718
Type: Neutral
Formula: C26H23N5
SMILES:   n1cnc2n(ncc2c1NCCC(c1ccccc1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H23N5/c1-4-10-20(11-5-1)23(21-12-6-2-7-13-21)16-17-27-25-24-18-30-31(26(24)29-19-28-25)22-14-8-3-9-15-22/h1-15,18-19,23H,16-17H2,(H,27,28,29)

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)=118.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.505 g/mol  logS: -6.83415  SlogP: 5.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637491  Sterimol/B1: 2.48699  Sterimol/B2: 3.19802  Sterimol/B3: 5.55813
  Sterimol/B4: 8.26519  Sterimol/L: 20.6735 
 
 Surface and Volume Properties
  Accessible surface: 724.168  Positive charged surface: 446.384  Negative charged surface: 272.08  Volume: 408.375
  Hydrophobic surface: 642.908  Hydrophilic surface: 81.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.