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


COMGENEX-ZINC04876323

 MMsINC code: MMs01165510
Type: Neutral
Formula: C23H30FN5O2
SMILES:   Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1ncc(nc1)C)CCN1CCCCC1
InChI:   InChI=1/C23H30FN5O2/c1-18-15-26-21(17-25-18)23(31)29(14-13-28-10-3-2-4-11-28)12-9-22(30)27-16-19-5-7-20(24)8-6-19/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,27,30)

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)=100.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.524 g/mol  logS: -2.14446  SlogP: 2.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534434  Sterimol/B1: 2.17765  Sterimol/B2: 3.50593  Sterimol/B3: 4.08433
  Sterimol/B4: 12.0408  Sterimol/L: 19.7485 
 
 Surface and Volume Properties
  Accessible surface: 744.782  Positive charged surface: 534.433  Negative charged surface: 210.348  Volume: 418.25
  Hydrophobic surface: 656.186  Hydrophilic surface: 88.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01165511
COMGENEX-ZINC04876323