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


PUBCHEM-ZINC05844007

 MMsINC code: MMs03412414
Type: Neutral
Formula: C19H25N3OS
SMILES:   S=C(N(Cc1ccc(OC)cc1)Cc1ncccc1)NCC(C)C
InChI:   InChI=1/C19H25N3OS/c1-15(2)12-21-19(24)22(14-17-6-4-5-11-20-17)13-16-7-9-18(23-3)10-8-16/h4-11,15H,12-14H2,1-3H3,(H,21,24)

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)=80.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -4.16363  SlogP: 4.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907889  Sterimol/B1: 2.13932  Sterimol/B2: 3.18717  Sterimol/B3: 6.20077
  Sterimol/B4: 10.0988  Sterimol/L: 15.3656 
 
 Surface and Volume Properties
  Accessible surface: 620.007  Positive charged surface: 421.01  Negative charged surface: 198.997  Volume: 350.125
  Hydrophobic surface: 504.985  Hydrophilic surface: 115.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.