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


NIH-ZINC04056527

 MMsINC code: MMs02529460
Type: Ionized
Formula: C25H28FN4O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(CNC(OCc1ccccc1)=O)c1cccnc1
InChI:   InChI=1/C25H27FN4O2/c26-22-10-4-5-11-23(22)29-13-15-30(16-14-29)24(21-9-6-12-27-17-21)18-28-25(31)32-19-20-7-2-1-3-8-20/h1-12,17,24H,13-16,18-19H2,(H,28,31)/p+1/t24-/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)=98.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.523 g/mol  logS: -4.15666  SlogP: 2.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16586  Sterimol/B1: 2.6632  Sterimol/B2: 4.96403  Sterimol/B3: 5.79001
  Sterimol/B4: 9.07187  Sterimol/L: 16.0071 
 
 Surface and Volume Properties
  Accessible surface: 703.723  Positive charged surface: 487.561  Negative charged surface: 216.162  Volume: 430.25
  Hydrophobic surface: 617.338  Hydrophilic surface: 86.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02529459
NIH-ZINC04056527