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


PUBCHEM-ZINC05757265

 MMsINC code: MMs03372509
Type: Ionized
Formula: C14H15N2+
SMILES:   [NH2+]1CCc2c(cccc2)C1c1cccnc1
InChI:   InChI=1/C14H14N2/c1-2-6-13-11(4-1)7-9-16-14(13)12-5-3-8-15-10-12/h1-6,8,10,14,16H,7,9H2/p+1/t14-/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)=43.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.288 g/mol  logS: -1.79462  SlogP: 1.38597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136963  Sterimol/B1: 2.99676  Sterimol/B2: 3.35292  Sterimol/B3: 3.58503
  Sterimol/B4: 7.12417  Sterimol/L: 12.1027 
 
 Surface and Volume Properties
  Accessible surface: 428.003  Positive charged surface: 305.104  Negative charged surface: 122.899  Volume: 223.625
  Hydrophobic surface: 373.023  Hydrophilic surface: 54.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03372508
PUBCHEM-ZINC05757265