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


ASINEX-ZINC04132826

 MMsINC code: MMs00308759
Type: Ionized
Formula: C16H25N3O+2
SMILES:   O=C1Nc2cc(ccc2C=C1C[NH2+]CCC[NH+](C)C)C
InChI:   InChI=1/C16H23N3O/c1-12-5-6-13-10-14(16(20)18-15(13)9-12)11-17-7-4-8-19(2)3/h5-6,9-10,17H,4,7-8,11H2,1-3H3,(H,18,20)/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)=29.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -2.51652  SlogP: -0.57148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021177  Sterimol/B1: 2.47525  Sterimol/B2: 2.65666  Sterimol/B3: 3.61904
  Sterimol/B4: 5.2628  Sterimol/L: 19.1885 
 
 Surface and Volume Properties
  Accessible surface: 573.627  Positive charged surface: 454.583  Negative charged surface: 119.044  Volume: 296.375
  Hydrophobic surface: 433.397  Hydrophilic surface: 140.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00308758
ASINEX-ZINC04132826