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


PUBCHEM-ZINC05337470

 MMsINC code: MMs03244017
Type: Neutral
Formula: C20H23N3O
SMILES:   O(\C(\n1nnc2c1cccc2)=C(\C(CC)c1ccccc1)/C)CC
InChI:   InChI=1/C20H23N3O/c1-4-17(16-11-7-6-8-12-16)15(3)20(24-5-2)23-19-14-10-9-13-18(19)21-22-23/h6-14,17H,4-5H2,1-3H3/b20-15-/t17-/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)=102.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -4.90283  SlogP: 4.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237385  Sterimol/B1: 2.34864  Sterimol/B2: 3.26108  Sterimol/B3: 6.99874
  Sterimol/B4: 7.48098  Sterimol/L: 15.6457 
 
 Surface and Volume Properties
  Accessible surface: 577.018  Positive charged surface: 338.595  Negative charged surface: 238.423  Volume: 333.75
  Hydrophobic surface: 486.005  Hydrophilic surface: 91.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.