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


COMGENEX-ZINC06711080

 MMsINC code: MMs01191228
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCc1ccncc1
InChI:   InChI=1/C23H26FN3O3/c1-16-6-10-23(11-7-16)27(22(29)18-2-4-19(24)5-3-18)20(15-30-23)21(28)26-14-17-8-12-25-13-9-17/h2-5,8-9,12-13,16,20H,6-7,10-11,14-15H2,1H3,(H,26,28)/t16-,20-,23-/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)=278.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.73613  SlogP: 3.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753971  Sterimol/B1: 3.337  Sterimol/B2: 4.21995  Sterimol/B3: 5.0459
  Sterimol/B4: 6.10749  Sterimol/L: 16.748 
 
 Surface and Volume Properties
  Accessible surface: 609.688  Positive charged surface: 414.371  Negative charged surface: 195.317  Volume: 379.375
  Hydrophobic surface: 532.193  Hydrophilic surface: 77.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.