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


PUBCHEM-ZINC05335707

 MMsINC code: MMs03243360
Type: Neutral
Formula: C24H23N5O
SMILES:   O(CC)C1N(N=C(C1Cn1nnc2c1cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N5O/c1-2-30-24-20(17-28-22-16-10-9-15-21(22)25-27-28)23(18-11-5-3-6-12-18)26-29(24)19-13-7-4-8-14-19/h3-16,20,24H,2,17H2,1H3/t20-,24+/m1/s1

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)=105.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -5.09732  SlogP: 4.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101127  Sterimol/B1: 2.37971  Sterimol/B2: 3.17924  Sterimol/B3: 5.77939
  Sterimol/B4: 11.1359  Sterimol/L: 15.8967 
 
 Surface and Volume Properties
  Accessible surface: 664.647  Positive charged surface: 369.359  Negative charged surface: 295.288  Volume: 391.75
  Hydrophobic surface: 583.803  Hydrophilic surface: 80.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.