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


APOLLO-ZINC00299460

 MMsINC code: MMs00048662
Type: Tautomer
Formula: C10H24N3+3
SMILES:   [NH2+]1CCC([NH+]2CC[NH+](CC2)C)CC1
InChI:   InChI=1/C10H21N3/c1-12-6-8-13(9-7-12)10-2-4-11-5-3-10/h10-11H,2-9H2,1H3/p+3

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)=95.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.323 g/mol  logS: 0.21869  SlogP: -3.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122368  Sterimol/B1: 2.99666  Sterimol/B2: 3.14276  Sterimol/B3: 3.41441
  Sterimol/B4: 3.54928  Sterimol/L: 12.8707 
 
 Surface and Volume Properties
  Accessible surface: 416.448  Positive charged surface: 406.906  Negative charged surface: 9.54251  Volume: 213.375
  Hydrophobic surface: 297.763  Hydrophilic surface: 118.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs00048661
APOLLO-ZINC00299460