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


CHEMDIV-ZINC04767663

 MMsINC code: MMs00952960
Type: Ionized
Formula: C26H27FN5O2+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)C=2C=CC=3N(C=2)C(=O)c2c(N=3)cc
cc2)cc1
InChI:   InChI=1/C26H26FN5O2/c27-20-7-9-21(10-8-20)31-16-14-30(15-17-31)13-3-12-28-25(33)19-6-11-24-29-23-5-2-1-4-22(23)26(34)32(24)18-19/h1-2,4-11,18H,3,12-17H2,(H,28,33)/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)=110.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.533 g/mol  logS: -5.43569  SlogP: 1.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338032  Sterimol/B1: 3.42331  Sterimol/B2: 3.73731  Sterimol/B3: 4.74379
  Sterimol/B4: 6.301  Sterimol/L: 25.0769 
 
 Surface and Volume Properties
  Accessible surface: 772.428  Positive charged surface: 493.862  Negative charged surface: 278.566  Volume: 443
  Hydrophobic surface: 636.478  Hydrophilic surface: 135.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00952959
CHEMDIV-ZINC04767663