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


IFLAB-ZINC00240312

 MMsINC code: MMs01977735
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(OC)ccc1
InChI:   InChI=1/C19H25N3O3/c1-24-17-5-4-6-18(13-17)25-15-16(23)14-21-9-11-22(12-10-21)19-7-2-3-8-20-19/h2-8,13,16,23H,9-12,14-15H2,1H3/t16-/m1/s1

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)=150.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -2.1047  SlogP: 1.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188835  Sterimol/B1: 3.30277  Sterimol/B2: 3.45698  Sterimol/B3: 3.48047
  Sterimol/B4: 5.26813  Sterimol/L: 21.8189 
 
 Surface and Volume Properties
  Accessible surface: 643.221  Positive charged surface: 488.975  Negative charged surface: 154.246  Volume: 340.125
  Hydrophobic surface: 562.447  Hydrophilic surface: 80.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01977736
IFLAB-ZINC00240312