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


CHEMDIV-ZINC00226103

 MMsINC code: MMs00844515
Type: Neutral
Formula: C16H23N2+
SMILES:   [NH2+]1C(Cc2[nH]c3c(c2C1(C)C)cc(cc3)C)(C)C
InChI:   InChI=1/C16H22N2/c1-10-6-7-12-11(8-10)14-13(17-12)9-15(2,3)18-16(14,4)5/h6-8,17-18H,9H2,1-5H3/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)=50.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -3.51044  SlogP: 2.92099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118973  Sterimol/B1: 3.37171  Sterimol/B2: 3.62622  Sterimol/B3: 4.08262
  Sterimol/B4: 5.68476  Sterimol/L: 13.7283 
 
 Surface and Volume Properties
  Accessible surface: 477.573  Positive charged surface: 334.766  Negative charged surface: 139.367  Volume: 268.5
  Hydrophobic surface: 380.651  Hydrophilic surface: 96.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs00844516
CHEMDIV-ZINC00226103