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


IFLAB-ZINC02889059

 MMsINC code: MMs02003553
Type: Neutral
Formula: C25H26N5+
SMILES:   [nH+]1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H25N5/c1-18-10-11-20(17-19(18)2)24-21-7-3-4-8-22(21)25(28-27-24)30-15-13-29(14-16-30)23-9-5-6-12-26-23/h3-12,17H,13-16H2,1-2H3/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)=155.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -6.47845  SlogP: 4.05434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490897  Sterimol/B1: 3.40468  Sterimol/B2: 3.65183  Sterimol/B3: 4.68889
  Sterimol/B4: 6.94377  Sterimol/L: 21.0812 
 
 Surface and Volume Properties
  Accessible surface: 699.729  Positive charged surface: 459.793  Negative charged surface: 229.885  Volume: 403.125
  Hydrophobic surface: 593.31  Hydrophilic surface: 106.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs02003554
IFLAB-ZINC02889059