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


PUBCHEM-ZINC06161020

 MMsINC code: MMs03572286
Type: Neutral
Formula: C23H28N4OS
SMILES:   S=C(Nc1cccc(C)c1C)N(Cc1ccc(OC)cc1)CCCn1ccnc1
InChI:   InChI=1/C23H28N4OS/c1-18-6-4-7-22(19(18)2)25-23(29)27(14-5-13-26-15-12-24-17-26)16-20-8-10-21(28-3)11-9-20/h4,6-12,15,17H,5,13-14,16H2,1-3H3,(H,25,29)

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)=125.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.72279  SlogP: 5.33064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145109  Sterimol/B1: 2.42538  Sterimol/B2: 2.73078  Sterimol/B3: 5.88662
  Sterimol/B4: 12.5561  Sterimol/L: 17.4471 
 
 Surface and Volume Properties
  Accessible surface: 713.511  Positive charged surface: 484.115  Negative charged surface: 229.396  Volume: 412.75
  Hydrophobic surface: 623.159  Hydrophilic surface: 90.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.