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


CHEMSTAR-ZINC02336810

 MMsINC code: MMs01081077
Type: Neutral
Formula: C19H24N2OS
SMILES:   S(C(C(=O)NCCCN(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H24N2OS/c1-21(2)15-9-14-20-19(22)18(16-10-5-3-6-11-16)23-17-12-7-4-8-13-17/h3-8,10-13,18H,9,14-15H2,1-2H3,(H,20,22)/t18-/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)=94.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -4.44641  SlogP: 3.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799063  Sterimol/B1: 2.56858  Sterimol/B2: 2.95209  Sterimol/B3: 5.4005
  Sterimol/B4: 7.21692  Sterimol/L: 18.1515 
 
 Surface and Volume Properties
  Accessible surface: 617.402  Positive charged surface: 425.331  Negative charged surface: 192.071  Volume: 335.125
  Hydrophobic surface: 552.903  Hydrophilic surface: 64.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01081078
CHEMSTAR-ZINC02336810