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


ASINEX-ZINC04386937

 MMsINC code: MMs00331717
Type: Neutral
Formula: C24H24FN3O2
SMILES:   Fc1ccc(cc1)C1C2C(=NC(C)=C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
InChI:   InChI=1/C24H24FN3O2/c1-13-4-9-20(26-12-13)28-24(30)21-15(3)27-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(25)8-6-16/h4-9,12,14,22-23H,10-11H2,1-3H3,(H,26,28,30)/t14-,22+,23-/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)=78.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.473 g/mol  logS: -4.68025  SlogP: 4.59522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938838  Sterimol/B1: 3.28996  Sterimol/B2: 4.54683  Sterimol/B3: 5.22725
  Sterimol/B4: 7.26484  Sterimol/L: 18.3544 
 
 Surface and Volume Properties
  Accessible surface: 661.83  Positive charged surface: 408.545  Negative charged surface: 253.285  Volume: 384.375
  Hydrophobic surface: 568.437  Hydrophilic surface: 93.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00331719
ASINEX-ZINC04386937


MMs00331718
ASINEX-ZINC04386937