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


PUBCHEM-ZINC04190737

 MMsINC code: MMs03097849
Type: Ionized
Formula: C20H18FN2O3+
SMILES:   Fc1ccc(cc1OC)C1[NH2+]Cc2c(-n3c1ccc3)c1OCOc1cc2
InChI:   InChI=1/C20H17FN2O3/c1-24-17-9-12(4-6-14(17)21)18-15-3-2-8-23(15)19-13(10-22-18)5-7-16-20(19)26-11-25-16/h2-9,18,22H,10-11H2,1H3/p+1/t18-/m0/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)=73.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.373 g/mol  logS: -3.60576  SlogP: 2.882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232199  Sterimol/B1: 2.3006  Sterimol/B2: 4.8103  Sterimol/B3: 5.49618
  Sterimol/B4: 7.37847  Sterimol/L: 15.0398 
 
 Surface and Volume Properties
  Accessible surface: 574.658  Positive charged surface: 386.453  Negative charged surface: 188.205  Volume: 323.625
  Hydrophobic surface: 472.212  Hydrophilic surface: 102.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03097848
PUBCHEM-ZINC04190737