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


ASINEX-ZINC04886179

 MMsINC code: MMs00394261
Type: Ionized
Formula: C23H29FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3cc(cc(c3)C)C)CC1CC2
InChI:   InChI=1/C23H28FN3O/c1-15-9-16(2)11-19(10-15)25-23(28)26-20-12-21-7-8-22(13-20)27(21)14-17-3-5-18(24)6-4-17/h3-6,9-11,20-22H,7-8,12-14H2,1-2H3,(H2,25,26,28)/p+1/t20-,21+,22-

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)=42.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.503 g/mol  logS: -5.41717  SlogP: 3.60894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701728  Sterimol/B1: 3.1337  Sterimol/B2: 3.17664  Sterimol/B3: 5.62241
  Sterimol/B4: 6.75212  Sterimol/L: 19.1791 
 
 Surface and Volume Properties
  Accessible surface: 685.281  Positive charged surface: 439.609  Negative charged surface: 245.672  Volume: 388.5
  Hydrophobic surface: 629.849  Hydrophilic surface: 55.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00394260
ASINEX-ZINC04886179