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


ENAMINE-ZINC05829069

 MMsINC code: MMs01641822
Type: Neutral
Formula: C17H24N+
SMILES:   [NH2+]1C(Cc2c(cccc2)C1CC(C)=C)CC(C)=C
InChI:   InChI=1/C17H23N/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(18-15)10-13(3)4/h5-8,15,17-18H,1,3,9-11H2,2,4H3/p+1/t15-,17-/m0/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)=49.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.386 g/mol  logS: -3.32886  SlogP: 3.24367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145761  Sterimol/B1: 2.2337  Sterimol/B2: 3.11856  Sterimol/B3: 4.95194
  Sterimol/B4: 7.33903  Sterimol/L: 13.1134 
 
 Surface and Volume Properties
  Accessible surface: 492.644  Positive charged surface: 320.201  Negative charged surface: 172.442  Volume: 284.25
  Hydrophobic surface: 431.861  Hydrophilic surface: 60.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01641823
ENAMINE-ZINC05829069