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


ENAMINE-ZINC03525967

 MMsINC code: MMs01491613
Type: Neutral
Formula: C21H18N2O
SMILES:   O1N=C(NC1c1ccc(cc1)-c1ccccc1)c1ccccc1C
InChI:   InChI=1/C21H18N2O/c1-15-7-5-6-10-19(15)20-22-21(24-23-20)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h2-14,21H,1H3,(H,22,23)/t21-/m0/s1

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)=112.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.388 g/mol  logS: -6.45633  SlogP: 4.73772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529701  Sterimol/B1: 2.29687  Sterimol/B2: 3.72502  Sterimol/B3: 5.3814
  Sterimol/B4: 5.63012  Sterimol/L: 17.7979 
 
 Surface and Volume Properties
  Accessible surface: 569.491  Positive charged surface: 295.179  Negative charged surface: 262.887  Volume: 317.5
  Hydrophobic surface: 518.614  Hydrophilic surface: 50.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.