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


ENAMINE-ZINC00572350

 MMsINC code: MMs01233439
Type: Tautomer
Formula: C13H18N2
SMILES:   n1c2c(n(CCC)c1CCC)cccc2
InChI:   InChI=1/C13H18N2/c1-3-7-13-14-11-8-5-6-9-12(11)15(13)10-4-2/h5-6,8-9H,3-4,7,10H2,1-2H3

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)=21.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.93685  SlogP: 3.66517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789761  Sterimol/B1: 2.42847  Sterimol/B2: 2.72544  Sterimol/B3: 3.25196
  Sterimol/B4: 7.15892  Sterimol/L: 12.635 
 
 Surface and Volume Properties
  Accessible surface: 439.861  Positive charged surface: 293.406  Negative charged surface: 146.455  Volume: 224.375
  Hydrophobic surface: 369.596  Hydrophilic surface: 70.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01233438
ENAMINE-ZINC00572350