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


ENAMINE-ZINC06584811

 MMsINC code: MMs01677821
Type: Tautomer
Formula: C18H23N3O3
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc(cc(C)c1C(=O)N)C
InChI:   InChI=1/C18H23N3O3/c1-11-9-12(2)21-18(16(11)17(19)22)20-8-7-13-5-6-14(23-3)15(10-13)24-4/h5-6,9-10H,7-8H2,1-4H3,(H2,19,22)(H,20,21)

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)=92.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.20402  SlogP: 2.46911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12271  Sterimol/B1: 4.15546  Sterimol/B2: 4.76563  Sterimol/B3: 5.38579
  Sterimol/B4: 5.82074  Sterimol/L: 17.6598 
 
 Surface and Volume Properties
  Accessible surface: 634.54  Positive charged surface: 468.512  Negative charged surface: 166.029  Volume: 326.75
  Hydrophobic surface: 501.98  Hydrophilic surface: 132.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01677820
ENAMINE-ZINC06584811