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


CHEMDIV-ZINC05007906

 MMsINC code: MMs00978437
Type: Neutral
Formula: C22H31N3O2S
SMILES:   S(CC(=O)NCCCN1CCCCC1CC)C1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H31N3O2S/c1-3-17-9-6-7-13-25(17)14-8-12-23-21(26)16-28-20-15-22(27)24(2)19-11-5-4-10-18(19)20/h4-5,10-11,15,17H,3,6-9,12-14,16H2,1-2H3,(H,23,26)/t17-/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)=78.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -4.72199  SlogP: 3.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289281  Sterimol/B1: 2.18529  Sterimol/B2: 3.75935  Sterimol/B3: 5.8983
  Sterimol/B4: 6.02444  Sterimol/L: 21.4495 
 
 Surface and Volume Properties
  Accessible surface: 706.119  Positive charged surface: 500.968  Negative charged surface: 205.151  Volume: 401.375
  Hydrophobic surface: 568.662  Hydrophilic surface: 137.457
 
 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


MMs00978438
CHEMDIV-ZINC05007906