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


PUBCHEM-ZINC05285115

 MMsINC code: MMs03232914
Type: Neutral
Formula: C23H22N4O
SMILES:   O(N=C(c1ccccc1)c1ccccc1)C(n1nnc2c1cccc2)C(C)C
InChI:   InChI=1/C23H22N4O/c1-17(2)23(27-21-16-10-9-15-20(21)24-26-27)28-25-22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,23H,1-2H3/t23-/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)=121.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.75685  SlogP: 5.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163862  Sterimol/B1: 2.53662  Sterimol/B2: 3.99809  Sterimol/B3: 6.5431
  Sterimol/B4: 8.32292  Sterimol/L: 16.4897 
 
 Surface and Volume Properties
  Accessible surface: 644.037  Positive charged surface: 348.069  Negative charged surface: 295.968  Volume: 369.5
  Hydrophobic surface: 552.393  Hydrophilic surface: 91.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.