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


ASINEX-ZINC02215706

MMsINC code: MMs00265490

Type: Ionized
Formula: C20H22FN4O2+
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc2nc3n(CC[NH+](C3)CCOC)c2cc1
InChI:   InChI=1/C20H21FN4O2/c1-27-11-10-24-8-9-25-18-7-6-16(12-17(18)23-19(25)13-24)22-20(26)14-2-4-15(21)5-3-14/h2-7,12H,8-11,13H2,1H3,(H,22,26)/p+1

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)=66.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.42 g/mol  logS: -3.93392  SlogP: 2.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324292  Sterimol/B1: 2.36114  Sterimol/B2: 2.50612  Sterimol/B3: 5.29541
  Sterimol/B4: 6.8559  Sterimol/L: 20.5461 
 
 Surface and Volume Properties
  Accessible surface: 644.613  Positive charged surface: 445.716  Negative charged surface: 198.896  Volume: 349.875
  Hydrophobic surface: 556.068  Hydrophilic surface: 88.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00265489
ASINEX-ZINC02215706