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


COMGENEX-ZINC06835225

 MMsINC code: MMs01214083
Type: Neutral
Formula: C21H27FN2O4
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC1OCCC1
InChI:   InChI=1/C21H27FN2O4/c22-16-7-4-6-15(12-16)20(26)24-18(14-28-21(24)9-2-1-3-10-21)19(25)23-13-17-8-5-11-27-17/h4,6-7,12,17-18H,1-3,5,8-11,13-14H2,(H,23,25)/t17-,18+/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)=287.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.455 g/mol  logS: -4.40617  SlogP: 2.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848508  Sterimol/B1: 2.48297  Sterimol/B2: 3.58902  Sterimol/B3: 4.06559
  Sterimol/B4: 8.68265  Sterimol/L: 16.3474 
 
 Surface and Volume Properties
  Accessible surface: 588.348  Positive charged surface: 432.187  Negative charged surface: 156.16  Volume: 357.125
  Hydrophobic surface: 549.554  Hydrophilic surface: 38.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.