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


CHEMDIV-ZINC04712562

 MMsINC code: MMs00943602
Type: Neutral
Formula: C25H32FN3O2
SMILES:   Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H32FN3O2/c1-19(2)28(17-20-7-4-3-5-8-20)16-6-15-27-25(31)23-13-14-24(30)29(23)18-21-9-11-22(26)12-10-21/h3-5,7-12,19,23H,6,13-18H2,1-2H3,(H,27,31)/t23-/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)=86.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.548 g/mol  logS: -4.64708  SlogP: 4.2664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783277  Sterimol/B1: 2.21141  Sterimol/B2: 3.51834  Sterimol/B3: 6.35491
  Sterimol/B4: 8.54171  Sterimol/L: 17.0325 
 
 Surface and Volume Properties
  Accessible surface: 754.399  Positive charged surface: 471.765  Negative charged surface: 282.634  Volume: 429.875
  Hydrophobic surface: 640.572  Hydrophilic surface: 113.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00943603
CHEMDIV-ZINC04712562