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


PUBCHEM-ZINC00607898

 MMsINC code: MMs02711675
Type: Neutral
Formula: C27H25F3N2O
SMILES:   Fc1ccc(cc1)C(O)CCCN1CCc2n(c3c(cc(F)cc3)c2C1)-c1ccc(F)cc1
InChI:   InChI=1/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2/t27-/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)=113.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.504 g/mol  logS: -6.45473  SlogP: 6.28157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418825  Sterimol/B1: 2.66553  Sterimol/B2: 4.64759  Sterimol/B3: 5.02569
  Sterimol/B4: 7.94603  Sterimol/L: 20.1099 
 
 Surface and Volume Properties
  Accessible surface: 738.987  Positive charged surface: 418.342  Negative charged surface: 314.413  Volume: 422.125
  Hydrophobic surface: 692.551  Hydrophilic surface: 46.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02711676
PUBCHEM-ZINC00607898