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


NCID-ZINC01685320

 MMsINC code: MMs02318503
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2c(n(C)c(C)c2CCN)cc1
InChI:   InChI=1/C13H18N2O/c1-9-11(6-7-14)12-8-10(16-3)4-5-13(12)15(9)2/h4-5,8H,6-7,14H2,1-3H3

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)=42.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.65895  SlogP: 2.35569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539101  Sterimol/B1: 2.5091  Sterimol/B2: 3.00377  Sterimol/B3: 3.83663
  Sterimol/B4: 6.74411  Sterimol/L: 12.3825 
 
 Surface and Volume Properties
  Accessible surface: 458.534  Positive charged surface: 349.958  Negative charged surface: 103.581  Volume: 230.75
  Hydrophobic surface: 374.933  Hydrophilic surface: 83.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02318504
NCID-ZINC01685320