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


APOLLO-ZINC00154318

 MMsINC code: MMs00044423
Type: Ionized
Formula: C15H26N2O2+2
SMILES:   O(C)c1cccc(OC)c1C[NH+]1CCC([NH2+]C)CC1
InChI:   InChI=1/C15H24N2O2/c1-16-12-7-9-17(10-8-12)11-13-14(18-2)5-4-6-15(13)19-3/h4-6,12,16H,7-11H2,1-3H3/p+2

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)=44.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.385 g/mol  logS: -1.62763  SlogP: -0.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144606  Sterimol/B1: 2.3942  Sterimol/B2: 4.72675  Sterimol/B3: 5.61187
  Sterimol/B4: 6.43246  Sterimol/L: 14.1288 
 
 Surface and Volume Properties
  Accessible surface: 531.593  Positive charged surface: 472.69  Negative charged surface: 58.9034  Volume: 289.375
  Hydrophobic surface: 460.965  Hydrophilic surface: 70.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00044422
APOLLO-ZINC00154318