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


ASINEX-ZINC01350130

 MMsINC code: MMs00242695
Type: Tautomer
Formula: C23H28N4S
SMILES:   S=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4S/c1-14-8-15(2)10-19(9-14)24-23(28)27-7-5-6-18(13-27)22-25-20-11-16(3)17(4)12-21(20)26-22/h8-12,18H,5-7,13H2,1-4H3,(H,24,28)(H,25,26)/t18-/m0/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)=115.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -7.17929  SlogP: 5.37298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591136  Sterimol/B1: 2.23146  Sterimol/B2: 2.82294  Sterimol/B3: 5.55059
  Sterimol/B4: 8.59709  Sterimol/L: 20.4186 
 
 Surface and Volume Properties
  Accessible surface: 694.445  Positive charged surface: 444.142  Negative charged surface: 250.303  Volume: 395.375
  Hydrophobic surface: 602.089  Hydrophilic surface: 92.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs00242694
ASINEX-ZINC01350130