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


ASINEX-ZINC01377034

 MMsINC code: MMs00251188
Type: Neutral
Formula: C23H27N5OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCN(CC1)C(=O)c1ccncc1)CCC
InChI:   InChI=1/C23H27N5OS/c1-2-5-19-25-21(20-17-6-3-4-7-18(17)30-22(20)26-19)27-12-14-28(15-13-27)23(29)16-8-10-24-11-9-16/h8-11H,2-7,12-15H2,1H3

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)=147.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -5.31461  SlogP: 3.87991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129543  Sterimol/B1: 1.969  Sterimol/B2: 3.99203  Sterimol/B3: 5.0345
  Sterimol/B4: 12.5733  Sterimol/L: 16.3467 
 
 Surface and Volume Properties
  Accessible surface: 690.455  Positive charged surface: 503.734  Negative charged surface: 183.784  Volume: 403.5
  Hydrophobic surface: 581.058  Hydrophilic surface: 109.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.