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


COMGENEX-ZINC04376820

 MMsINC code: MMs01134275
Type: Neutral
Formula: C23H19FN2O
SMILES:   Fc1cc(ccc1)-c1c2c(cncc2)c(cc1)CNCc1ccccc1O
InChI:   InChI=1/C23H19FN2O/c24-19-6-3-5-16(12-19)20-9-8-17(22-15-25-11-10-21(20)22)13-26-14-18-4-1-2-7-23(18)27/h1-12,15,26-27H,13-14H2

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)=96.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.416 g/mol  logS: -5.87243  SlogP: 5.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103386  Sterimol/B1: 3.36828  Sterimol/B2: 4.22989  Sterimol/B3: 5.14738
  Sterimol/B4: 5.52663  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 625.198  Positive charged surface: 360.767  Negative charged surface: 249.014  Volume: 347.125
  Hydrophobic surface: 553.715  Hydrophilic surface: 71.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01134276
COMGENEX-ZINC04376820