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


IBS-ZINC05249085

 MMsINC code: MMs01934855
Type: Neutral
Formula: C25H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N1CCCC1)=C(Cc1ccc(cc1)C)C(C)=C2C#N
InChI:   InChI=1/C25H24N4/c1-17-9-11-19(12-10-17)15-20-18(2)21(16-26)24-27-22-7-3-4-8-23(22)29(24)25(20)28-13-5-6-14-28/h3-4,7-12H,5-6,13-15H2,1-2H3/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)=67.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.503 g/mol  logS: -6.24208  SlogP: 4.58157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1564  Sterimol/B1: 2.37738  Sterimol/B2: 5.92076  Sterimol/B3: 6.12669
  Sterimol/B4: 7.30298  Sterimol/L: 16.8087 
 
 Surface and Volume Properties
  Accessible surface: 639.623  Positive charged surface: 415.602  Negative charged surface: 224.021  Volume: 395
  Hydrophobic surface: 519.893  Hydrophilic surface: 119.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01934856
IBS-ZINC05249085