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


PUBCHEM-ZINC02845109

 MMsINC code: MMs02936396
Type: Neutral
Formula: C18H24N2O
SMILES:   O(CCNCc1cccnc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C18H24N2O/c1-14(2)17-7-6-15(3)11-18(17)21-10-9-20-13-16-5-4-8-19-12-16/h4-8,11-12,14,20H,9-10,13H2,1-3H3

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)=66.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.37679  SlogP: 3.94842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117011  Sterimol/B1: 2.25946  Sterimol/B2: 2.75265  Sterimol/B3: 5.06171
  Sterimol/B4: 8.08759  Sterimol/L: 15.0598 
 
 Surface and Volume Properties
  Accessible surface: 592.006  Positive charged surface: 429.359  Negative charged surface: 162.647  Volume: 308.75
  Hydrophobic surface: 522.793  Hydrophilic surface: 69.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02936397
PUBCHEM-ZINC02845109