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


ASINEX-ZINC04882803

 MMsINC code: MMs00393171
Type: Ionized
Formula: C23H29FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)Nc3c(cccc3C)C)CC1CC2
InChI:   InChI=1/C23H28FN3O/c1-15-4-3-5-16(2)22(15)26-23(28)25-19-12-20-10-11-21(13-19)27(20)14-17-6-8-18(24)9-7-17/h3-9,19-21H,10-14H2,1-2H3,(H2,25,26,28)/p+1/t19-,20+,21-

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)=55.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.503 g/mol  logS: -4.79027  SlogP: 3.60894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683192  Sterimol/B1: 2.82195  Sterimol/B2: 3.74776  Sterimol/B3: 4.06667
  Sterimol/B4: 6.86683  Sterimol/L: 18.3128 
 
 Surface and Volume Properties
  Accessible surface: 655.813  Positive charged surface: 416.849  Negative charged surface: 238.964  Volume: 385.5
  Hydrophobic surface: 613.958  Hydrophilic surface: 41.855
 
 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:


MMs00393170
ASINEX-ZINC04882803