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


CHEMDIV-ZINC04762995

 MMsINC code: MMs00949505
Type: Neutral
Formula: C25H23N3OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCCc2c1cccc2
InChI:   InChI=1/C25H23N3OS/c29-25(26-13-15-28-14-5-8-18-7-1-4-11-23(18)28)20-17-22(24-12-6-16-30-24)27-21-10-3-2-9-19(20)21/h1-4,6-7,9-12,16-17H,5,8,13-15H2,(H,26,29)

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)=148.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -6.24467  SlogP: 5.14587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150526  Sterimol/B1: 2.56742  Sterimol/B2: 3.56486  Sterimol/B3: 4.97962
  Sterimol/B4: 8.95704  Sterimol/L: 17.8695 
 
 Surface and Volume Properties
  Accessible surface: 696.995  Positive charged surface: 395.935  Negative charged surface: 296.425  Volume: 400.25
  Hydrophobic surface: 634.028  Hydrophilic surface: 62.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.