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


ENAMINE-ZINC06587163

 MMsINC code: MMs01678901
Type: Ionized
Formula: C24H28FN4O2+
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)N2CC[NH+](CC2)CCC)cc1
InChI:   InChI=1/C24H27FN4O2/c1-3-11-27-12-14-28(15-13-27)24(30)22-17-29(20-9-7-19(25)8-10-20)26-23(22)18-5-4-6-21(16-18)31-2/h4-10,16-17H,3,11-15H2,1-2H3/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)=101.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.512 g/mol  logS: -4.87079  SlogP: 2.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714159  Sterimol/B1: 2.43704  Sterimol/B2: 5.64106  Sterimol/B3: 7.08224
  Sterimol/B4: 8.2951  Sterimol/L: 18.3262 
 
 Surface and Volume Properties
  Accessible surface: 731.562  Positive charged surface: 487.755  Negative charged surface: 243.807  Volume: 419.5
  Hydrophobic surface: 629.274  Hydrophilic surface: 102.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01678900
ENAMINE-ZINC06587163