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


NCID-ZINC01657619

 MMsINC code: MMs02295694
Type: Neutral
Formula: C19H24N2OS
SMILES:   s1c2c(cc1C1(N3CCCCC3)CCC(NO)=CC1)cccc2
InChI:   InChI=1/C19H24N2OS/c22-20-16-8-10-19(11-9-16,21-12-4-1-5-13-21)18-14-15-6-2-3-7-17(15)23-18/h2-3,6-8,14,20,22H,1,4-5,9-13H2/t19-/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)=130.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -3.8444  SlogP: 4.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138561  Sterimol/B1: 3.10842  Sterimol/B2: 3.71082  Sterimol/B3: 3.76518
  Sterimol/B4: 7.37114  Sterimol/L: 15.5077 
 
 Surface and Volume Properties
  Accessible surface: 550.651  Positive charged surface: 360.044  Negative charged surface: 185.071  Volume: 318.625
  Hydrophobic surface: 459.583  Hydrophilic surface: 91.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02295695
NCID-ZINC01657619