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


ENAMINE-ZINC03490969

 MMsINC code: MMs01471239
Type: Neutral
Formula: C23H21N5OS
SMILES:   s1cc(c2c1nc(nc2N1CCC(CC1)C(=O)N)-c1ncccc1)-c1ccccc1
InChI:   InChI=1/C23H21N5OS/c24-20(29)16-9-12-28(13-10-16)22-19-17(15-6-2-1-3-7-15)14-30-23(19)27-21(26-22)18-8-4-5-11-25-18/h1-8,11,14,16H,9-10,12-13H2,(H2,24,29)

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)=131.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.521 g/mol  logS: -7.20146  SlogP: 4.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764987  Sterimol/B1: 3.35826  Sterimol/B2: 4.039  Sterimol/B3: 4.9133
  Sterimol/B4: 7.61623  Sterimol/L: 16.1196 
 
 Surface and Volume Properties
  Accessible surface: 640.859  Positive charged surface: 400.726  Negative charged surface: 237.151  Volume: 386.75
  Hydrophobic surface: 490.931  Hydrophilic surface: 149.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.