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


IFLAB-ZINC04061748

 MMsINC code: MMs02010897
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)C1CC1)C
InChI:   InChI=1/C22H29N3O2S/c1-16(23-22(26)17-5-6-17)21(20-4-3-15-28-20)25-13-11-24(12-14-25)18-7-9-19(27-2)10-8-18/h3-4,7-10,15-17,21H,5-6,11-14H2,1-2H3,(H,23,26)/t16-,21+/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)=175.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -3.79261  SlogP: 3.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449387  Sterimol/B1: 2.09156  Sterimol/B2: 4.20758  Sterimol/B3: 5.39249
  Sterimol/B4: 6.93018  Sterimol/L: 20.8139 
 
 Surface and Volume Properties
  Accessible surface: 688.24  Positive charged surface: 459.325  Negative charged surface: 228.915  Volume: 394.5
  Hydrophobic surface: 578.486  Hydrophilic surface: 109.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02010898
IFLAB-ZINC04061748