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


PUBCHEM-ZINC06079649

 MMsINC code: MMs03532213
Type: Neutral
Formula: C19H21N3S
SMILES:   s1c2c(cc1C(N1CCNCC1)c1ncccc1C)cccc2
InChI:   InChI=1/C19H21N3S/c1-14-5-4-8-21-18(14)19(22-11-9-20-10-12-22)17-13-15-6-2-3-7-16(15)23-17/h2-8,13,19-20H,9-12H2,1H3/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)=110.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -3.64861  SlogP: 3.69482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209923  Sterimol/B1: 1.969  Sterimol/B2: 3.45359  Sterimol/B3: 6.72632
  Sterimol/B4: 8.41568  Sterimol/L: 14.065 
 
 Surface and Volume Properties
  Accessible surface: 562.472  Positive charged surface: 383.189  Negative charged surface: 174.164  Volume: 321.875
  Hydrophobic surface: 528.667  Hydrophilic surface: 33.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03532214
PUBCHEM-ZINC06079649