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


PUBCHEM-ZINC03716034

 MMsINC code: MMs03055324
Type: Neutral
Formula: C18H19N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1CC)-c1[nH]nc(N)c1
InChI:   InChI=1/C18H19N3O/c1-2-14-10-15(16-11-18(19)21-20-16)8-9-17(14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H3,19,20,21)

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)=54.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.74221  SlogP: 4.06667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460999  Sterimol/B1: 2.41668  Sterimol/B2: 2.93411  Sterimol/B3: 4.29872
  Sterimol/B4: 6.9231  Sterimol/L: 18.5026 
 
 Surface and Volume Properties
  Accessible surface: 568.119  Positive charged surface: 349.288  Negative charged surface: 218.831  Volume: 298.75
  Hydrophobic surface: 396.656  Hydrophilic surface: 171.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.