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


IBS-ZINC02387272

 MMsINC code: MMs01848592
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O(C)c1ccc(OC)cc1CNc1nc2c(n1CC[NH+]1CCCCC1)cccc2
InChI:   InChI=1/C23H30N4O2/c1-28-19-10-11-22(29-2)18(16-19)17-24-23-25-20-8-4-5-9-21(20)27(23)15-14-26-12-6-3-7-13-26/h4-5,8-11,16H,3,6-7,12-15,17H2,1-2H3,(H,24,25)/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)=56.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -4.5931  SlogP: 3.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193825  Sterimol/B1: 2.48104  Sterimol/B2: 5.64402  Sterimol/B3: 7.89642
  Sterimol/B4: 8.8873  Sterimol/L: 15.5747 
 
 Surface and Volume Properties
  Accessible surface: 731.069  Positive charged surface: 570.439  Negative charged surface: 160.63  Volume: 407.625
  Hydrophobic surface: 663.352  Hydrophilic surface: 67.717
 
 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:


MMs01848591
IBS-ZINC02387272