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


CHEMDIV-ZINC06749104

 MMsINC code: MMs01011628
Type: Neutral
Formula: C23H24FN3O2
SMILES:   Fc1ccccc1N1CCN(CC1)CC\N=C/1\C(C(=O)C\1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H24FN3O2/c1-16-6-8-17(9-7-16)20-21(23(29)22(20)28)25-10-11-26-12-14-27(15-13-26)19-5-3-2-4-18(19)24/h2-9,20H,10-15H2,1H3/b25-21-/t20-/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)=204.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.462 g/mol  logS: -5.06951  SlogP: 2.63272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639237  Sterimol/B1: 2.13383  Sterimol/B2: 4.24794  Sterimol/B3: 4.2933
  Sterimol/B4: 8.06546  Sterimol/L: 19.8062 
 
 Surface and Volume Properties
  Accessible surface: 688.026  Positive charged surface: 402.988  Negative charged surface: 269.448  Volume: 380.5
  Hydrophobic surface: 577.304  Hydrophilic surface: 110.722
 
 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:  
   

Ions/Tautomers related molecules


MMs01011630
CHEMDIV-ZINC06749104


MMs01011631
CHEMDIV-ZINC06749104


MMs01011629
CHEMDIV-ZINC06749104