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


CHEMDIV-ZINC06752317

 MMsINC code: MMs01015474
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(Cc1ccccc1C)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C23H28N4OS/c1-3-19-10-6-7-13-26(19)22(28)15-27-21-14-24-12-11-20(21)25-23(27)29-16-18-9-5-4-8-17(18)2/h4-5,8-9,11-12,14,19H,3,6-7,10,13,15-16H2,1-2H3/t19-/m1/s1

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)=86.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.65512  SlogP: 5.35592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163101  Sterimol/B1: 2.50212  Sterimol/B2: 3.33629  Sterimol/B3: 7.54739
  Sterimol/B4: 10.2285  Sterimol/L: 16.1069 
 
 Surface and Volume Properties
  Accessible surface: 700.064  Positive charged surface: 490.672  Negative charged surface: 209.393  Volume: 403.5
  Hydrophobic surface: 609.645  Hydrophilic surface: 90.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.