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


AURORAFEINCHEMIE-ZINC04167377

 MMsINC code: MMs00468848
Type: Neutral
Formula: C16H20N+
SMILES:   [NH2+](C(C)c1ccccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C16H19N/c1-13-8-10-15(11-9-13)12-17-14(2)16-6-4-3-5-7-16/h3-11,14,17H,12H2,1-2H3/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)=38.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -3.67002  SlogP: 3.18152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115585  Sterimol/B1: 2.98919  Sterimol/B2: 3.6062  Sterimol/B3: 4.16348
  Sterimol/B4: 5.93197  Sterimol/L: 14.9019 
 
 Surface and Volume Properties
  Accessible surface: 505.364  Positive charged surface: 316.146  Negative charged surface: 189.219  Volume: 260.5
  Hydrophobic surface: 469.219  Hydrophilic surface: 36.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs00468849
AURORAFEINCHEMIE-ZINC04167377