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


ASINEX-ZINC04847669

 MMsINC code: MMs00377719
Type: Tautomer
Formula: C21H23F2N5
SMILES:   Fc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H23F2N5/c1-15-10-12-27(13-11-15)20(17-4-8-19(23)9-5-17)21-24-25-26-28(21)14-16-2-6-18(22)7-3-16/h2-9,15,20H,10-14H2,1H3/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)=74.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.446 g/mol  logS: -4.32787  SlogP: 4.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192641  Sterimol/B1: 2.20558  Sterimol/B2: 3.80046  Sterimol/B3: 4.96158
  Sterimol/B4: 10.5486  Sterimol/L: 14.0867 
 
 Surface and Volume Properties
  Accessible surface: 603.925  Positive charged surface: 331.585  Negative charged surface: 239.425  Volume: 359.625
  Hydrophobic surface: 543.34  Hydrophilic surface: 60.585
 
 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:  
   
Parent related molecule:


MMs00377718
ASINEX-ZINC04847669