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


ASINEX-ZINC00847069

 MMsINC code: MMs00190698
Type: Tautomer
Formula: C23H20FN3O3
SMILES:   Fc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C23H20FN3O3/c24-18-9-7-16(8-10-18)20-19(21(28)17-5-2-1-3-6-17)22(29)23(30)27(20)13-4-12-26-14-11-25-15-26/h1-3,5-11,14-15,20,28H,4,12-13H2/b21-19+/t20-/m0/s1

Download   format file 
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)=105.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -4.65192  SlogP: 3.8961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100526  Sterimol/B1: 2.70261  Sterimol/B2: 4.58799  Sterimol/B3: 5.13144
  Sterimol/B4: 6.33157  Sterimol/L: 17.4053 
 
 Surface and Volume Properties
  Accessible surface: 634.913  Positive charged surface: 384.3  Negative charged surface: 250.613  Volume: 373.75
  Hydrophobic surface: 514.595  Hydrophilic surface: 120.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00190694
ASINEX-ZINC00847069