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


COMGENEX-ZINC04875606

 MMsINC code: MMs01165188
Type: Neutral
Formula: C23H35N3O3S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CCCCC)C(=O)NCCc1ccccc1OC
InChI:   InChI=1/C23H35N3O3S/c1-3-4-5-10-21(27)26-15-12-23(13-16-26)25-19(17-30-23)22(28)24-14-11-18-8-6-7-9-20(18)29-2/h6-9,19,25H,3-5,10-17H2,1-2H3,(H,24,28)/t19-/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)=72.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.617 g/mol  logS: -4.98023  SlogP: 2.95787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046878  Sterimol/B1: 2.33653  Sterimol/B2: 4.476  Sterimol/B3: 4.68799
  Sterimol/B4: 8.36229  Sterimol/L: 23.2445 
 
 Surface and Volume Properties
  Accessible surface: 773.528  Positive charged surface: 574.985  Negative charged surface: 198.543  Volume: 436.375
  Hydrophobic surface: 638.7  Hydrophilic surface: 134.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.