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


PUBCHEM-ZINC06031799

 MMsINC code: MMs03504423
Type: Ionized
Formula: C11H22N+
SMILES:   [NH3+]CC1CC2CC(C1C)C2(C)C
InChI:   InChI=1/C11H21N/c1-7-8(6-12)4-9-5-10(7)11(9,2)3/h7-10H,4-6,12H2,1-3H3/p+1/t7-,8-,9+,10+/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)=43.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -3.39072  SlogP: 1.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280929  Sterimol/B1: 2.17648  Sterimol/B2: 3.66615  Sterimol/B3: 4.04337
  Sterimol/B4: 6.35174  Sterimol/L: 11.1541 
 
 Surface and Volume Properties
  Accessible surface: 383.585  Positive charged surface: 263.502  Negative charged surface: 49.4097  Volume: 200.375
  Hydrophobic surface: 265.749  Hydrophilic surface: 117.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03504422
PUBCHEM-ZINC06031799