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


ENAMINE-ZINC06476233

 MMsINC code: MMs01663793
Type: Neutral
Formula: C18H23N3O
SMILES:   O(C)c1ccc(N2CCN(CC2)CCc2ccncc2)cc1
InChI:   InChI=1/C18H23N3O/c1-22-18-4-2-17(3-5-18)21-14-12-20(13-15-21)11-8-16-6-9-19-10-7-16/h2-7,9-10H,8,11-15H2,1H3

Download   format file 
Drug Similarity  |  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)=147.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -1.98063  SlogP: 2.45487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301546  Sterimol/B1: 2.62869  Sterimol/B2: 2.97938  Sterimol/B3: 4.12572
  Sterimol/B4: 4.78424  Sterimol/L: 19.6043 
 
 Surface and Volume Properties
  Accessible surface: 574.408  Positive charged surface: 452.854  Negative charged surface: 121.554  Volume: 308.875
  Hydrophobic surface: 534.435  Hydrophilic surface: 39.973
 
 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


MMs01663794
ENAMINE-ZINC06476233