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


APOLLO-ZINC02572558

 MMsINC code: MMs00054759
Type: Ionized
Formula: C11H25N3+2
SMILES:   [NH2+]1CCN(CC1)CC[NH+]1CCCCC1
InChI:   InChI=1/C11H23N3/c1-2-6-13(7-3-1)10-11-14-8-4-12-5-9-14/h12H,1-11H2/p+2

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)=59.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -0.00747  SlogP: -2.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854343  Sterimol/B1: 2.95444  Sterimol/B2: 3.33138  Sterimol/B3: 3.57516
  Sterimol/B4: 3.57526  Sterimol/L: 14.2654 
 
 Surface and Volume Properties
  Accessible surface: 454.67  Positive charged surface: 429.134  Negative charged surface: 25.5367  Volume: 229.375
  Hydrophobic surface: 375.096  Hydrophilic surface: 79.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00054757
APOLLO-ZINC02572558