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


PUBCHEM-ZINC06522127

 MMsINC code: MMs03780515
Type: Neutral
Formula: C25H26N4O
SMILES:   o1c(-c2ccc(cc2)/C(=N\C2CC2)/N)c(cc1-c1ccc(cc1)/C(=N\C1CC1)/N
)C
InChI:   InChI=1/C25H26N4O/c1-15-14-22(16-2-6-18(7-3-16)24(26)28-20-10-11-20)30-23(15)17-4-8-19(9-5-17)25(27)29-21-12-13-21/h2-9,14,20-21H,10-13H2,1H3,(H2,26,28)(H2,27,29)

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)=93.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -7.7329  SlogP: 4.65742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173622  Sterimol/B1: 2.14955  Sterimol/B2: 2.97446  Sterimol/B3: 3.82171
  Sterimol/B4: 8.78721  Sterimol/L: 24.1423 
 
 Surface and Volume Properties
  Accessible surface: 749.326  Positive charged surface: 474.651  Negative charged surface: 274.676  Volume: 408.75
  Hydrophobic surface: 552.242  Hydrophilic surface: 197.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.