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


IBS-ZINC02338289

 MMsINC code: MMs01836505
Type: Neutral
Formula: C25H31NOS
SMILES:   s1cccc1C(NCCC(c1ccc(cc1)C)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NOS/c1-18(2)27-23-13-11-22(12-14-23)24(21-9-7-19(3)8-10-21)15-16-26-20(4)25-6-5-17-28-25/h5-14,17-18,20,24,26H,15-16H2,1-4H3/t20-,24+/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)=94.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.595 g/mol  logS: -6.11158  SlogP: 6.81202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691914  Sterimol/B1: 1.99866  Sterimol/B2: 3.76081  Sterimol/B3: 4.29589
  Sterimol/B4: 12.1875  Sterimol/L: 19.3035 
 
 Surface and Volume Properties
  Accessible surface: 735.267  Positive charged surface: 447.463  Negative charged surface: 287.804  Volume: 415
  Hydrophobic surface: 656.516  Hydrophilic surface: 78.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01836506
IBS-ZINC02338289