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


PUBCHEM-ZINC00448395

 MMsINC code: MMs02685534
Type: Neutral
Formula: C19H25N3O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H25N3O3/c1-24-17-5-7-18(8-6-17)25-15-16(23)14-21-10-12-22(13-11-21)19-4-2-3-9-20-19/h2-9,16,23H,10-15H2,1H3/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)=152.194 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: 0.0285309  Sterimol/B1: 2.46555  Sterimol/B2: 3.54136  Sterimol/B3: 4.62163
  Sterimol/B4: 4.86351  Sterimol/L: 22.2076 
 
 Surface and Volume Properties
  Accessible surface: 643.518  Positive charged surface: 488.512  Negative charged surface: 155.006  Volume: 339.75
  Hydrophobic surface: 561.568  Hydrophilic surface: 81.95
 
 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


MMs02685535
PUBCHEM-ZINC00448395