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


IBS-ZINC05162904

 MMsINC code: MMs01925962
Type: Neutral
Formula: C25H31FN2O2
SMILES:   Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C25H31FN2O2/c1-17-6-7-18(2)22(15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-8-10-20(26)11-9-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25+/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)=254.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.533 g/mol  logS: -5.6759  SlogP: 4.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100516  Sterimol/B1: 2.28053  Sterimol/B2: 3.33865  Sterimol/B3: 5.11761
  Sterimol/B4: 8.39573  Sterimol/L: 16.8386 
 
 Surface and Volume Properties
  Accessible surface: 665.265  Positive charged surface: 443.746  Negative charged surface: 221.519  Volume: 398.625
  Hydrophobic surface: 616.889  Hydrophilic surface: 48.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01925963
IBS-ZINC05162904