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


PUBCHEM-ZINC03632921

 MMsINC code: MMs03028386
Type: Neutral
Formula: C13H21N
SMILES:   N(C(Cc1ccc(cc1)CCC)C)C
InChI:   InChI=1/C13H21N/c1-4-5-12-6-8-13(9-7-12)10-11(2)14-3/h6-9,11,14H,4-5,10H2,1-3H3/t11-/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)=33.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -3.01842  SlogP: 2.78944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735629  Sterimol/B1: 3.25701  Sterimol/B2: 3.46163  Sterimol/B3: 3.86226
  Sterimol/B4: 4.35802  Sterimol/L: 14.6033 
 
 Surface and Volume Properties
  Accessible surface: 459.018  Positive charged surface: 335.836  Negative charged surface: 123.182  Volume: 227.75
  Hydrophobic surface: 406.733  Hydrophilic surface: 52.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03028387
PUBCHEM-ZINC03632921