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


IFLAB-ZINC04939839

 MMsINC code: MMs02067413
Type: Ionized
Formula: C23H26N5O2+
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-27-12-14-28(15-13-27)22-11-10-21(25-26-22)18-4-3-5-19(16-18)24-23(29)17-6-8-20(30-2)9-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,29)/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)=134.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.79612  SlogP: 1.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020008  Sterimol/B1: 2.49848  Sterimol/B2: 2.79853  Sterimol/B3: 4.42737
  Sterimol/B4: 8.90642  Sterimol/L: 23.0375 
 
 Surface and Volume Properties
  Accessible surface: 726.827  Positive charged surface: 517.036  Negative charged surface: 205.056  Volume: 404.25
  Hydrophobic surface: 578.273  Hydrophilic surface: 148.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02067412
IFLAB-ZINC04939839