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


COMGENEX-ZINC04827487

 MMsINC code: MMs01163901
Type: Neutral
Formula: C24H35N3O2S
SMILES:   s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)NCCCC
InChI:   InChI=1/C24H35N3O2S/c1-5-7-14-25-24(29)27(20(4)6-2)18-23(28)26(16-21-11-9-8-10-12-21)17-22-19(3)13-15-30-22/h8-13,15,20H,5-7,14,16-18H2,1-4H3,(H,25,29)/t20-/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)=59.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.629 g/mol  logS: -4.96825  SlogP: 5.72832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163786  Sterimol/B1: 2.84667  Sterimol/B2: 4.79576  Sterimol/B3: 6.00683
  Sterimol/B4: 9.23421  Sterimol/L: 17.3671 
 
 Surface and Volume Properties
  Accessible surface: 719.239  Positive charged surface: 475.366  Negative charged surface: 243.874  Volume: 447.5
  Hydrophobic surface: 618.662  Hydrophilic surface: 100.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.