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


PUBCHEM-ZINC03736709

 MMsINC code: MMs03064140
Type: Ionized
Formula: C18H17F2N2O+
SMILES:   Fc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(F)cc2)c(OC)cc1
InChI:   InChI=1/C18H16F2N2O/c1-23-16-5-3-11(20)9-14(16)17-18-12(6-7-21-17)13-8-10(19)2-4-15(13)22-18/h2-5,8-9,17,21-22H,6-7H2,1H3/p+1/t17-/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)=41.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.343 g/mol  logS: -4.13592  SlogP: 2.75907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142339  Sterimol/B1: 2.28718  Sterimol/B2: 4.85318  Sterimol/B3: 4.9819
  Sterimol/B4: 6.26592  Sterimol/L: 14.854 
 
 Surface and Volume Properties
  Accessible surface: 536.776  Positive charged surface: 354.379  Negative charged surface: 176.854  Volume: 291.5
  Hydrophobic surface: 483.183  Hydrophilic surface: 53.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03064139
PUBCHEM-ZINC03736709