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


COMGENEX-ZINC06776751

 MMsINC code: MMs01209012
Type: Tautomer
Formula: C21H27F2N3O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C21H27F2N3O3/c1-24-9-11-25(12-10-24)20(28)18-14-29-21(7-3-2-4-8-21)26(18)19(27)16-6-5-15(22)13-17(16)23/h5-6,13,18H,2-4,7-12,14H2,1H3/t18-/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)=239.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.461 g/mol  logS: -3.94687  SlogP: 2.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122411  Sterimol/B1: 3.21234  Sterimol/B2: 4.16538  Sterimol/B3: 4.57051
  Sterimol/B4: 6.80265  Sterimol/L: 15.4226 
 
 Surface and Volume Properties
  Accessible surface: 575.708  Positive charged surface: 416.786  Negative charged surface: 158.922  Volume: 366.375
  Hydrophobic surface: 547.168  Hydrophilic surface: 28.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01209011
COMGENEX-ZINC06776751