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


CHEMBRIDGE-ZINC00467478

 MMsINC code: MMs00625381
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(cc1)C(C)C)N1CCCCC1
InChI:   InChI=1/C19H22N4O/c1-13(2)14-6-8-15(9-7-14)17-16(12-20)18(24)22-19(21-17)23-10-4-3-5-11-23/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22,24)

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)=29.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -5.114  SlogP: 3.01638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501433  Sterimol/B1: 2.32462  Sterimol/B2: 2.9918  Sterimol/B3: 4.5063
  Sterimol/B4: 7.88796  Sterimol/L: 16.8085 
 
 Surface and Volume Properties
  Accessible surface: 590.695  Positive charged surface: 401.68  Negative charged surface: 189.015  Volume: 323.375
  Hydrophobic surface: 401.178  Hydrophilic surface: 189.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.