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


COMGENEX-ZINC04156589

 MMsINC code: MMs01129570
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1)C#N)Cc1cc(ccc1)C
InChI:   InChI=1/C23H21N5O2/c1-15-3-2-4-17(11-15)12-21-26-20-9-10-28(14-19(20)22(29)27-21)23(30)25-18-7-5-16(13-24)6-8-18/h2-8,11H,9-10,12,14H2,1H3,(H,25,30)(H,26,27,29)

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)=58.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -5.39163  SlogP: 3.12937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638128  Sterimol/B1: 2.54749  Sterimol/B2: 2.94894  Sterimol/B3: 5.81243
  Sterimol/B4: 7.20956  Sterimol/L: 21.3415 
 
 Surface and Volume Properties
  Accessible surface: 690.24  Positive charged surface: 433.658  Negative charged surface: 256.582  Volume: 377.375
  Hydrophobic surface: 501.219  Hydrophilic surface: 189.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.