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


CHEMBRIDGE-ZINC00271252

 MMsINC code: MMs00599315
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C(N\N=C\c1ccc(cc1)C)C1C2C1CCCC2
InChI:   InChI=1/C16H20N2O/c1-11-6-8-12(9-7-11)10-17-18-16(19)15-13-4-2-3-5-14(13)15/h6-10,13-15H,2-5H2,1H3,(H,18,19)/b17-10+/t13-,14+,15-

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)=95.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -4.51187  SlogP: 2.88132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719624  Sterimol/B1: 3.07974  Sterimol/B2: 3.91434  Sterimol/B3: 4.20554
  Sterimol/B4: 4.8174  Sterimol/L: 15.5942 
 
 Surface and Volume Properties
  Accessible surface: 517.581  Positive charged surface: 353.5  Negative charged surface: 164.081  Volume: 264.75
  Hydrophobic surface: 457.359  Hydrophilic surface: 60.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.