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


APOLLO-ZINC00299464

 MMsINC code: MMs00048665
Type: Tautomer
Formula: C11H24N2+2
SMILES:   [NH2+]1CCC([NH+]2CC(CCC2)C)CC1
InChI:   InChI=1/C11H22N2/c1-10-3-2-8-13(9-10)11-4-6-12-7-5-11/h10-12H,2-9H2,1H3/p+2/t10-/m0/s1

Download   format file 
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)=25.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.71489  SlogP: -0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140818  Sterimol/B1: 2.2927  Sterimol/B2: 3.12496  Sterimol/B3: 3.75224
  Sterimol/B4: 5.64949  Sterimol/L: 12.4398 
 
 Surface and Volume Properties
  Accessible surface: 415.665  Positive charged surface: 375.659  Negative charged surface: 40.0064  Volume: 215.625
  Hydrophobic surface: 327.683  Hydrophilic surface: 87.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00048664
APOLLO-ZINC00299464