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


PUBCHEM-ZINC03698459

 MMsINC code: MMs03047559
Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1c2c(cc(cc2C)C)c(c1)CCCN
InChI:   InChI=1/C13H18N2/c1-9-6-10(2)13-12(7-9)11(8-15-13)4-3-5-14/h6-8,15H,3-5,14H2,1-2H3

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)=24.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.23733  SlogP: 2.67601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640978  Sterimol/B1: 1.97421  Sterimol/B2: 2.98058  Sterimol/B3: 3.29985
  Sterimol/B4: 7.75019  Sterimol/L: 13.3057 
 
 Surface and Volume Properties
  Accessible surface: 456.429  Positive charged surface: 322.096  Negative charged surface: 129.835  Volume: 222.375
  Hydrophobic surface: 349.067  Hydrophilic surface: 107.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs03047560
PUBCHEM-ZINC03698459