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


APOLLO-ZINC02243423

 MMsINC code: MMs00051282
Type: Ionized
Formula: C11H18N3+
SMILES:   [NH+]1(CCNCC1)CCc1ccncc1
InChI:   InChI=1/C11H17N3/c1-4-12-5-2-11(1)3-8-14-9-6-13-7-10-14/h1-2,4-5,13H,3,6-10H2/p+1

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)=64.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: 0.04895  SlogP: -0.88783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852941  Sterimol/B1: 2.53866  Sterimol/B2: 2.58133  Sterimol/B3: 3.99566
  Sterimol/B4: 4.54765  Sterimol/L: 13.2822 
 
 Surface and Volume Properties
  Accessible surface: 424.765  Positive charged surface: 362.538  Negative charged surface: 62.2277  Volume: 208
  Hydrophobic surface: 353.709  Hydrophilic surface: 71.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00051280
APOLLO-ZINC02243423