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


PUBCHEM-ZINC05261323

 MMsINC code: MMs03228948
Type: Neutral
Formula: C17H24N2O
SMILES:   Oc1c2ncccc2ccc1C(N(CC)CC)C(C)C
InChI:   InChI=1/C17H24N2O/c1-5-19(6-2)16(12(3)4)14-10-9-13-8-7-11-18-15(13)17(14)20/h7-12,16,20H,5-6H2,1-4H3/t16-/m1/s1

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)=165.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.86809  SlogP: 4.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208248  Sterimol/B1: 2.40346  Sterimol/B2: 2.49443  Sterimol/B3: 5.37366
  Sterimol/B4: 6.91483  Sterimol/L: 13.5902 
 
 Surface and Volume Properties
  Accessible surface: 504.276  Positive charged surface: 347.937  Negative charged surface: 151.206  Volume: 285.25
  Hydrophobic surface: 379.615  Hydrophilic surface: 124.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03228949
PUBCHEM-ZINC05261323