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


CHEMDIV-ZINC04908547

 MMsINC code: MMs00963788
Type: Neutral
Formula: C23H28FN3OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC1N(CCC1)CC)Cc1ccc(F)cc1
InChI:   InChI=1/C23H28FN3OS/c1-2-26-11-3-4-20(26)15-25-23(28)18-7-10-22-21(14-18)27(12-13-29-22)16-17-5-8-19(24)9-6-17/h5-10,14,20H,2-4,11-13,15-16H2,1H3,(H,25,28)/t20-/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)=143.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -5.46902  SlogP: 4.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358285  Sterimol/B1: 2.10473  Sterimol/B2: 2.72358  Sterimol/B3: 4.68556
  Sterimol/B4: 8.65247  Sterimol/L: 19.8761 
 
 Surface and Volume Properties
  Accessible surface: 705.394  Positive charged surface: 460.426  Negative charged surface: 244.968  Volume: 399.625
  Hydrophobic surface: 594.544  Hydrophilic surface: 110.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00963789
CHEMDIV-ZINC04908547