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


COMGENEX-ZINC06833326

 MMsINC code: MMs01212619
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C20H27FN2O3/c1-14(2)12-22-18(24)17-13-26-20(9-4-3-5-10-20)23(17)19(25)15-7-6-8-16(21)11-15/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H,22,24)/t17-/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)=215.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.4419  SlogP: 3.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117072  Sterimol/B1: 2.62784  Sterimol/B2: 4.31946  Sterimol/B3: 5.04601
  Sterimol/B4: 6.52992  Sterimol/L: 15.2967 
 
 Surface and Volume Properties
  Accessible surface: 563.45  Positive charged surface: 391.051  Negative charged surface: 172.399  Volume: 342.125
  Hydrophobic surface: 493  Hydrophilic surface: 70.45
 
 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: no related molecules available.