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


PUBCHEM-ZINC01104211

 MMsINC code: MMs02770826
Type: Neutral
Formula: C23H20N4S
SMILES:   S=C(Nc1c2c(nccc2)c2ncccc2c1)N1CC(CC1)c1ccccc1
InChI:   InChI=1/C23H20N4S/c28-23(27-13-10-18(15-27)16-6-2-1-3-7-16)26-20-14-17-8-4-11-24-21(17)22-19(20)9-5-12-25-22/h1-9,11-12,14,18H,10,13,15H2,(H,26,28)/t18-/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)=150.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.507 g/mol  logS: -6.0074  SlogP: 4.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294855  Sterimol/B1: 3.17277  Sterimol/B2: 3.70005  Sterimol/B3: 4.42992
  Sterimol/B4: 7.48735  Sterimol/L: 18.4902 
 
 Surface and Volume Properties
  Accessible surface: 640.165  Positive charged surface: 401.79  Negative charged surface: 228.079  Volume: 371
  Hydrophobic surface: 546.122  Hydrophilic surface: 94.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.