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


COMGENEX-ZINC04157227

 MMsINC code: MMs01129675
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H22FN3O/c1-16-9-11-18(12-10-16)27-23(29)14-20(19-7-3-4-8-21(19)25)22-15-26-24-17(2)6-5-13-28(22)24/h3-13,15,20H,14H2,1-2H3,(H,27,29)/t20-/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)=92.1648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -5.11033  SlogP: 5.37892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113171  Sterimol/B1: 3.1789  Sterimol/B2: 3.92018  Sterimol/B3: 5.02612
  Sterimol/B4: 7.41005  Sterimol/L: 19.1994 
 
 Surface and Volume Properties
  Accessible surface: 668.602  Positive charged surface: 394.472  Negative charged surface: 274.13  Volume: 378.875
  Hydrophobic surface: 626.443  Hydrophilic surface: 42.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.