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


PUBCHEM-ZINC05384224

 MMsINC code: MMs03254017
Type: Neutral
Formula: C18H21N3O
SMILES:   O(C(n1nnc2c1cccc2)CCC(C)C)c1ccccc1
InChI:   InChI=1/C18H21N3O/c1-14(2)12-13-18(22-15-8-4-3-5-9-15)21-17-11-7-6-10-16(17)19-20-21/h3-11,14,18H,12-13H2,1-2H3/t18-/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)=88.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -4.85076  SlogP: 4.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162556  Sterimol/B1: 2.45611  Sterimol/B2: 3.86546  Sterimol/B3: 4.58498
  Sterimol/B4: 9.33062  Sterimol/L: 13.7773 
 
 Surface and Volume Properties
  Accessible surface: 560.061  Positive charged surface: 316.816  Negative charged surface: 243.246  Volume: 303.25
  Hydrophobic surface: 460.161  Hydrophilic surface: 99.9
 
 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.