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


IBS-ZINC04844215

 MMsINC code: MMs01901091
Type: Neutral
Formula: C14H28N+
SMILES:   [NH2+](CC1C(CC(=CC1C)C)C)CC(C)C
InChI:   InChI=1/C14H27N/c1-10(2)8-15-9-14-12(4)6-11(3)7-13(14)5/h6,10,12-15H,7-9H2,1-5H3/p+1/t12-,13+,14+/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)=21.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.385 g/mol  logS: -2.43473  SlogP: 2.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137965  Sterimol/B1: 2.27702  Sterimol/B2: 3.13211  Sterimol/B3: 4.29546
  Sterimol/B4: 7.48779  Sterimol/L: 14.4072 
 
 Surface and Volume Properties
  Accessible surface: 488.789  Positive charged surface: 376.366  Negative charged surface: 112.423  Volume: 260
  Hydrophobic surface: 391.41  Hydrophilic surface: 97.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01901092
IBS-ZINC04844215