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


CHEMBRIDGE-ZINC00359095

 MMsINC code: MMs00609634
Type: Neutral
Formula: C19H18N2O2
SMILES:   O(CC(=O)n1nc(cc1C)C)c1ccccc1-c1ccccc1
InChI:   InChI=1/C19H18N2O2/c1-14-12-15(2)21(20-14)19(22)13-23-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3

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)=98.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.00012  SlogP: 3.88614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309314  Sterimol/B1: 2.96771  Sterimol/B2: 3.23675  Sterimol/B3: 4.61419
  Sterimol/B4: 7.12789  Sterimol/L: 15.3764 
 
 Surface and Volume Properties
  Accessible surface: 581.567  Positive charged surface: 342.415  Negative charged surface: 234.373  Volume: 307
  Hydrophobic surface: 539.753  Hydrophilic surface: 41.814
 
 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.