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


IBS-ZINC04994250

 MMsINC code: MMs01910652
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1ccccc1C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-7-13-26-20(17-10-4-5-11-18(17)24)19(22(28)23(26)29)21(27)15-8-6-9-16(14-15)30-3/h4-6,8-11,14,19-20H,7,12-13H2,1-3H3/p+1/t19-,20+/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)=69.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.18157  SlogP: 1.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129232  Sterimol/B1: 2.37087  Sterimol/B2: 4.99211  Sterimol/B3: 5.24596
  Sterimol/B4: 10.3936  Sterimol/L: 17.6251 
 
 Surface and Volume Properties
  Accessible surface: 701.126  Positive charged surface: 471.875  Negative charged surface: 229.251  Volume: 399.25
  Hydrophobic surface: 540.526  Hydrophilic surface: 160.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01910646
IBS-ZINC04994250