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


IBS-ZINC06760046

 MMsINC code: MMs01970456
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(N1CCN(CC1)c1nc(c2c(CCCC2)c1C#N)C)c1ccccc1
InChI:   InChI=1/C22H24N4O/c1-16-18-9-5-6-10-19(18)20(15-23)21(24-16)25-11-13-26(14-12-25)22(27)17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-14H2,1H3

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)=163.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.57584  SlogP: 3.10284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888811  Sterimol/B1: 2.01076  Sterimol/B2: 3.66371  Sterimol/B3: 5.1373
  Sterimol/B4: 8.55055  Sterimol/L: 17.2911 
 
 Surface and Volume Properties
  Accessible surface: 624.744  Positive charged surface: 417.069  Negative charged surface: 207.676  Volume: 359.125
  Hydrophobic surface: 523.852  Hydrophilic surface: 100.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.