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


COMGENEX-ZINC06669235

 MMsINC code: MMs01177429
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)COCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H23N3O3/c26-20(16-27-15-17-9-3-1-4-10-17)25-14-8-7-13-19(25)22-23-21(24-28-22)18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2/t19-/m0/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)=124.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.88856  SlogP: 4.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104053  Sterimol/B1: 3.57478  Sterimol/B2: 3.96554  Sterimol/B3: 4.4419
  Sterimol/B4: 10.4183  Sterimol/L: 14.4924 
 
 Surface and Volume Properties
  Accessible surface: 675.062  Positive charged surface: 427.319  Negative charged surface: 247.743  Volume: 364
  Hydrophobic surface: 609.15  Hydrophilic surface: 65.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.