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


ENAMINE-ZINC03305639

 MMsINC code: MMs01360967
Type: Neutral
Formula: C18H25N4O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccn1)c1cc(OC)ccc1
InChI:   InChI=1/C18H24N4O3/c1-24-16-4-2-5-17(12-16)25-14-15(23)13-21-8-10-22(11-9-21)18-19-6-3-7-20-18/h2-7,12,15,23H,8-11,13-14H2,1H3/p+1/t15-/m1/s1

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)=78.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -2.53179  SlogP: -0.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262946  Sterimol/B1: 2.43406  Sterimol/B2: 3.08012  Sterimol/B3: 3.87373
  Sterimol/B4: 5.64187  Sterimol/L: 21.7934 
 
 Surface and Volume Properties
  Accessible surface: 645.725  Positive charged surface: 526.18  Negative charged surface: 119.544  Volume: 341.875
  Hydrophobic surface: 550.032  Hydrophilic surface: 95.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs01360968
ENAMINE-ZINC03305639