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


PUBCHEM-ZINC03693853

 MMsINC code: MMs03045079
Type: Neutral
Formula: C19H21N3S
SMILES:   s1cc(cc1)-c1nn(c2NCCCCc12)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H21N3S/c1-13-6-7-16(11-14(13)2)22-19-17(5-3-4-9-20-19)18(21-22)15-8-10-23-12-15/h6-8,10-12,20H,3-5,9H2,1-2H3

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)=149.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -5.23069  SlogP: 4.96581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668948  Sterimol/B1: 2.66311  Sterimol/B2: 3.95107  Sterimol/B3: 5.36474
  Sterimol/B4: 7.06254  Sterimol/L: 15.0253 
 
 Surface and Volume Properties
  Accessible surface: 579.309  Positive charged surface: 332.854  Negative charged surface: 242.575  Volume: 319.875
  Hydrophobic surface: 544.388  Hydrophilic surface: 34.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.