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


IBS-ZINC06760513

 MMsINC code: MMs01971081
Type: Neutral
Formula: C25H30N4O
SMILES:   O=C(N1CCN(CC1)c1nc(c2c(CCCC2)c1C#N)CCCC)c1ccccc1
InChI:   InChI=1/C25H30N4O/c1-2-3-13-23-21-12-8-7-11-20(21)22(18-26)24(27-23)28-14-16-29(17-15-28)25(30)19-9-5-4-6-10-19/h4-6,9-10H,2-3,7-8,11-17H2,1H3

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)=162.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -5.80805  SlogP: 4.13699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996584  Sterimol/B1: 2.47124  Sterimol/B2: 3.80618  Sterimol/B3: 5.08677
  Sterimol/B4: 11.0833  Sterimol/L: 17.0926 
 
 Surface and Volume Properties
  Accessible surface: 711.533  Positive charged surface: 491.979  Negative charged surface: 219.554  Volume: 412.75
  Hydrophobic surface: 588.058  Hydrophilic surface: 123.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.