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


PUBCHEM-ZINC01997394

 MMsINC code: MMs02840065
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2c([nH]cc2C(C(N)C)C)cc1
InChI:   InChI=1/C13H18N2O/c1-8(9(2)14)12-7-15-13-5-4-10(16-3)6-11(12)13/h4-9,15H,14H2,1-3H3/t8-,9-/m0/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)=59.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.98053  SlogP: 2.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830863  Sterimol/B1: 2.37364  Sterimol/B2: 3.53268  Sterimol/B3: 4.88716
  Sterimol/B4: 5.1496  Sterimol/L: 12.9031 
 
 Surface and Volume Properties
  Accessible surface: 445.781  Positive charged surface: 310.555  Negative charged surface: 130.087  Volume: 226.125
  Hydrophobic surface: 308.794  Hydrophilic surface: 136.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02840066
PUBCHEM-ZINC01997394