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


ASINEX-ZINC04861419

 MMsINC code: MMs00388103
Type: Neutral
Formula: C23H25FN4O2
SMILES:   Fc1ccccc1C(N(C(=O)c1n[nH]cc1)c1ccccc1)C(=O)NC(CC)(C)C
InChI:   InChI=1/C23H25FN4O2/c1-4-23(2,3)26-21(29)20(17-12-8-9-13-18(17)24)28(16-10-6-5-7-11-16)22(30)19-14-15-25-27-19/h5-15,20H,4H2,1-3H3,(H,25,27)(H,26,29)/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)=174.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.477 g/mol  logS: -5.25669  SlogP: 4.3372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247315  Sterimol/B1: 3.21329  Sterimol/B2: 4.92778  Sterimol/B3: 5.42133
  Sterimol/B4: 8.32889  Sterimol/L: 15.3115 
 
 Surface and Volume Properties
  Accessible surface: 651.218  Positive charged surface: 387.642  Negative charged surface: 263.576  Volume: 389.875
  Hydrophobic surface: 519.733  Hydrophilic surface: 131.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.