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


IBS-ZINC05347918

 MMsINC code: MMs01942758
Type: Ionized
Formula: C25H27N4O2+
SMILES:   o1cccc1C1C2=C(Oc3c1ccc1c3cccc1)N=CN(CC[NH+](CC)CC)C2=N
InChI:   InChI=1/C25H26N4O2/c1-3-28(4-2)13-14-29-16-27-25-22(24(29)26)21(20-10-7-15-30-20)19-12-11-17-8-5-6-9-18(17)23(19)31-25/h5-12,15-16,21,26H,3-4,13-14H2,1-2H3/p+1/b26-24+/t21-/m0/s1

Download   format file 
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)=58.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.17063  SlogP: 3.41457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664544  Sterimol/B1: 2.53148  Sterimol/B2: 3.31396  Sterimol/B3: 4.95511
  Sterimol/B4: 9.87771  Sterimol/L: 18.7863 
 
 Surface and Volume Properties
  Accessible surface: 709.436  Positive charged surface: 457.269  Negative charged surface: 242.634  Volume: 417.25
  Hydrophobic surface: 567.4  Hydrophilic surface: 142.036
 
 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:


MMs01942757
IBS-ZINC05347918