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


PUBCHEM-ZINC03733177

 MMsINC code: MMs03061970
Type: Neutral
Formula: C13H19NO
SMILES:   O(C)c1cc(ccc1)C1NCCC1CC
InChI:   InChI=1/C13H19NO/c1-3-10-7-8-14-13(10)11-5-4-6-12(9-11)15-2/h4-6,9-10,13-14H,3,7-8H2,1-2H3/t10-,13-/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)=44.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.44513  SlogP: 2.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107283  Sterimol/B1: 2.44014  Sterimol/B2: 2.52835  Sterimol/B3: 4.17072
  Sterimol/B4: 6.46907  Sterimol/L: 12.4439 
 
 Surface and Volume Properties
  Accessible surface: 439.328  Positive charged surface: 338.009  Negative charged surface: 101.319  Volume: 222.625
  Hydrophobic surface: 378.939  Hydrophilic surface: 60.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03061971
PUBCHEM-ZINC03733177