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


ASINEX-ZINC01354322

 MMsINC code: MMs00243692
Type: Neutral
Formula: C24H27N3OS
SMILES:   s1c(C)c(nc1NC(C)(C)C)-c1cc2CCN(c2cc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C24H27N3OS/c1-15-7-6-8-19(13-15)22(28)27-12-11-17-14-18(9-10-20(17)27)21-16(2)29-23(25-21)26-24(3,4)5/h6-10,13-14H,11-12H2,1-5H3,(H,25,26)

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)=174.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -6.8647  SlogP: 5.84021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251438  Sterimol/B1: 2.89932  Sterimol/B2: 3.82089  Sterimol/B3: 4.33003
  Sterimol/B4: 5.73628  Sterimol/L: 21.8263 
 
 Surface and Volume Properties
  Accessible surface: 692.453  Positive charged surface: 434.034  Negative charged surface: 258.418  Volume: 398.125
  Hydrophobic surface: 577.935  Hydrophilic surface: 114.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.