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


IBS-ZINC05207213

MMsINC code: MMs01930370

Type: Ionized
Formula: C21H25N4O2+
SMILES:   O(CC[NH+]1CCn2c(nc3cc(NC(=O)c4ccc(cc4)C)ccc23)C1)C
InChI:   InChI=1/C21H24N4O2/c1-15-3-5-16(6-4-15)21(26)22-17-7-8-19-18(13-17)23-20-14-24(11-12-27-2)9-10-25(19)20/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)/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)=69.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.11286  SlogP: 2.17472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271563  Sterimol/B1: 3.88373  Sterimol/B2: 3.91091  Sterimol/B3: 4.37906
  Sterimol/B4: 4.87777  Sterimol/L: 21.1762 
 
 Surface and Volume Properties
  Accessible surface: 666.78  Positive charged surface: 481.987  Negative charged surface: 184.793  Volume: 366.875
  Hydrophobic surface: 576.184  Hydrophilic surface: 90.596
 
 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: 1

  search links for this molecule:  
   
Parent related molecule:


MMs01930369
IBS-ZINC05207213