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


PUBCHEM-ZINC02037157

 MMsINC code: MMs02861707
Type: Ionized
Formula: C15H21N2+
SMILES:   [NH+]1(CC(CCC1)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C15H20N2/c1-17-8-4-5-12(11-17)9-13-10-16-15-7-3-2-6-14(13)15/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3/p+1/t12-/m1/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)=24.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.21202  SlogP: 1.63507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152811  Sterimol/B1: 2.03725  Sterimol/B2: 2.50407  Sterimol/B3: 4.65613
  Sterimol/B4: 6.78242  Sterimol/L: 13.0751 
 
 Surface and Volume Properties
  Accessible surface: 474.385  Positive charged surface: 363.239  Negative charged surface: 108.377  Volume: 254.75
  Hydrophobic surface: 389.771  Hydrophilic surface: 84.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02861706
PUBCHEM-ZINC02037157