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


ASINEX-ZINC04901945

 MMsINC code: MMs00399257
Type: Neutral
Formula: C20H24N4O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C20H24N4O2S/c1-13-14(2)27-20-18(13)19(25)21-17(22-20)12-23-8-10-24(11-9-23)15-6-4-5-7-16(15)26-3/h4-7H,8-12H2,1-3H3,(H,21,22,25)

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)=167.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.44918  SlogP: 2.96914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630325  Sterimol/B1: 3.93108  Sterimol/B2: 4.16374  Sterimol/B3: 4.83623
  Sterimol/B4: 5.21188  Sterimol/L: 17.7791 
 
 Surface and Volume Properties
  Accessible surface: 647.526  Positive charged surface: 454.007  Negative charged surface: 193.519  Volume: 365.625
  Hydrophobic surface: 559.2  Hydrophilic surface: 88.326
 
 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


MMs00399258
ASINEX-ZINC04901945