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


CHEMDIV-ZINC04922123

 MMsINC code: MMs00967971
Type: Neutral
Formula: C20H25N3OS
SMILES:   S(CC(=O)N1CCN(CC1)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C20H25N3OS/c1-22-10-12-23(13-11-22)19(24)14-25-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2,4,6,8H,3,5,7,9-14H2,1H3

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)=96.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -4.19694  SlogP: 2.97964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090942  Sterimol/B1: 2.61234  Sterimol/B2: 5.0212  Sterimol/B3: 5.53424
  Sterimol/B4: 7.27502  Sterimol/L: 15.8041 
 
 Surface and Volume Properties
  Accessible surface: 615.779  Positive charged surface: 460.728  Negative charged surface: 151.042  Volume: 350.75
  Hydrophobic surface: 545.065  Hydrophilic surface: 70.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00967972
CHEMDIV-ZINC04922123