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


AURORAFEINCHEMIE-ZINC03999744

 MMsINC code: MMs00460211
Type: Ionized
Formula: C25H34FN2O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC2C3C(OC2=O)CC2(C(C3)=C(CCC2)C)C)cc1
InChI:   InChI=1/C25H33FN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-21,23H,3-4,9-16H2,1-2H3/p+1/t20-,21-,23-,25-/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)=101.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.557 g/mol  logS: -4.74412  SlogP: 2.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039426  Sterimol/B1: 2.0592  Sterimol/B2: 3.18101  Sterimol/B3: 4.22666
  Sterimol/B4: 7.31901  Sterimol/L: 21.3071 
 
 Surface and Volume Properties
  Accessible surface: 685.967  Positive charged surface: 495.676  Negative charged surface: 190.291  Volume: 415.5
  Hydrophobic surface: 602.541  Hydrophilic surface: 83.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00460210
AURORAFEINCHEMIE-ZINC03999744