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


CHEMDIV-ZINC03031665

 MMsINC code: MMs00905594
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC1CCCC1)CC
InChI:   InChI=1/C20H27N3OS/c1-2-14-7-8-17-18(13-14)25-20(22-17)23-11-9-15(10-12-23)19(24)21-16-5-3-4-6-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,24)

Download   format file 
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)=75.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.02563  SlogP: 4.13387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264791  Sterimol/B1: 2.84496  Sterimol/B2: 3.14023  Sterimol/B3: 4.21737
  Sterimol/B4: 4.62677  Sterimol/L: 21.5596 
 
 Surface and Volume Properties
  Accessible surface: 651.969  Positive charged surface: 459.749  Negative charged surface: 192.219  Volume: 357.25
  Hydrophobic surface: 567.2  Hydrophilic surface: 84.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.