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


PUBCHEM-ZINC05679103

 MMsINC code: MMs03345204
Type: Ionized
Formula: C15H18N+
SMILES:   [NH3+]Cc1cc(ccc1)-c1ccccc1CC
InChI:   InChI=1/C15H17N/c1-2-13-7-3-4-9-15(13)14-8-5-6-12(10-14)11-16/h3-10H,2,11,16H2,1H3/p+1

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)=42.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -4.44093  SlogP: 2.92427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231474  Sterimol/B1: 2.47274  Sterimol/B2: 3.17704  Sterimol/B3: 5.23535
  Sterimol/B4: 7.35966  Sterimol/L: 12.4148 
 
 Surface and Volume Properties
  Accessible surface: 463.844  Positive charged surface: 324.381  Negative charged surface: 138.645  Volume: 239
  Hydrophobic surface: 364.313  Hydrophilic surface: 99.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03345203
PUBCHEM-ZINC05679103