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


NIH-ZINC06578074

 MMsINC code: MMs02542425
Type: Ionized
Formula: C24H26FN4O3+
SMILES:   Fc1ccc(cc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1n2c(nc1C)C=CC
=C2
InChI:   InChI=1/C24H25FN4O3/c1-15-20(28-13-5-4-7-18(28)26-15)22(30)19-21(16-8-10-17(25)11-9-16)29(24(32)23(19)31)14-6-12-27(2)3/h4-5,7-11,13,21,31H,6,12,14H2,1-3H3/p+1/t21-/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)=53.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -3.93  SlogP: 2.03652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198831  Sterimol/B1: 2.52328  Sterimol/B2: 4.97665  Sterimol/B3: 5.56139
  Sterimol/B4: 9.59572  Sterimol/L: 17.47 
 
 Surface and Volume Properties
  Accessible surface: 700.307  Positive charged surface: 452.436  Negative charged surface: 247.871  Volume: 419.625
  Hydrophobic surface: 522.478  Hydrophilic surface: 177.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02542421
NIH-ZINC06578074