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


PUBCHEM-ZINC02027688

 MMsINC code: MMs02857962
Type: Neutral
Formula: C12H19N
SMILES:   N(C(C)c1ccccc1)C(CC)C
InChI:   InChI=1/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3/t10-,11+/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)=25.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.30878  SlogP: 3.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193647  Sterimol/B1: 2.46867  Sterimol/B2: 3.29735  Sterimol/B3: 4.11982
  Sterimol/B4: 6.4581  Sterimol/L: 12.1646 
 
 Surface and Volume Properties
  Accessible surface: 418.633  Positive charged surface: 276.555  Negative charged surface: 142.077  Volume: 210.375
  Hydrophobic surface: 353.252  Hydrophilic surface: 65.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02857963
PUBCHEM-ZINC02027688