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


ACDBLOCKS-ZINC02582613

 MMsINC code: MMs00001026
Type: Neutral
Formula: C9H20N+
SMILES:   [NH2+]1CCCCC1C(C)(C)C
InChI:   InChI=1/C9H19N/c1-9(2,3)8-6-4-5-7-10-8/h8,10H,4-7H2,1-3H3/p+1/t8-/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)=18.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -1.01976  SlogP: 1.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234714  Sterimol/B1: 1.98777  Sterimol/B2: 3.65696  Sterimol/B3: 3.71175
  Sterimol/B4: 4.71106  Sterimol/L: 10.2241 
 
 Surface and Volume Properties
  Accessible surface: 354.621  Positive charged surface: 292.102  Negative charged surface: 62.5188  Volume: 176.25
  Hydrophobic surface: 284.962  Hydrophilic surface: 69.659
 
 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


MMs00001027
ACDBLOCKS-ZINC02582613