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


PUBCHEM-ZINC01852840

 MMsINC code: MMs02826700
Type: Neutral
Formula: C13H18N2O
SMILES:   O(CC)c1cc2c([nH]cc2CC(N)C)cc1
InChI:   InChI=1/C13H18N2O/c1-3-16-11-4-5-13-12(7-11)10(8-15-13)6-9(2)14/h4-5,7-9,15H,3,6,14H2,1-2H3/t9-/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)=39.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -2.10597  SlogP: 2.45627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489019  Sterimol/B1: 2.26621  Sterimol/B2: 2.86111  Sterimol/B3: 3.31828
  Sterimol/B4: 7.10865  Sterimol/L: 14.1134 
 
 Surface and Volume Properties
  Accessible surface: 463.992  Positive charged surface: 327.566  Negative charged surface: 132.275  Volume: 229.375
  Hydrophobic surface: 323.546  Hydrophilic surface: 140.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02826701
PUBCHEM-ZINC01852840