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


COMGENEX-ZINC06838349

 MMsINC code: MMs01216391
Type: Neutral
Formula: C22H33N3O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCCN(C)C
InChI:   InChI=1/C22H33N3O2S/c1-16-9-11-17(12-10-16)21(27)25-19(20(26)23-13-14-24(2)3)15-28-22(25)18-7-5-4-6-8-18/h9-12,18-19,22H,4-8,13-15H2,1-3H3,(H,23,26)/t19-,22+/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)=115.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -5.16522  SlogP: 3.13682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161945  Sterimol/B1: 2.56399  Sterimol/B2: 3.58129  Sterimol/B3: 5.98646
  Sterimol/B4: 9.78173  Sterimol/L: 16.7526 
 
 Surface and Volume Properties
  Accessible surface: 672.158  Positive charged surface: 522.642  Negative charged surface: 149.517  Volume: 405.625
  Hydrophobic surface: 604.575  Hydrophilic surface: 67.583
 
 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


MMs01216392
COMGENEX-ZINC06838349