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


ENAMINE-ZINC07058321

 MMsINC code: MMs01721318
Type: Neutral
Formula: C19H26N2OS
SMILES:   s1cccc1C(N(C)C)CNC(=O)C(CCC)c1ccccc1
InChI:   InChI=1/C19H26N2OS/c1-4-9-16(15-10-6-5-7-11-15)19(22)20-14-17(21(2)3)18-12-8-13-23-18/h5-8,10-13,16-17H,4,9,14H2,1-3H3,(H,20,22)/t16-,17-/m0/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)=97.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.496 g/mol  logS: -4.29715  SlogP: 4.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088265  Sterimol/B1: 2.06181  Sterimol/B2: 3.66  Sterimol/B3: 4.04197
  Sterimol/B4: 7.96135  Sterimol/L: 16.2284 
 
 Surface and Volume Properties
  Accessible surface: 613.102  Positive charged surface: 414.367  Negative charged surface: 198.735  Volume: 342.25
  Hydrophobic surface: 558.055  Hydrophilic surface: 55.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01721319
ENAMINE-ZINC07058321