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


NCID-ZINC04429558

 MMsINC code: MMs02387550
Type: Neutral
Formula: C19H24N2O4
SMILES:   O(C(=O)C1=C(C)C(N=C1Cc1[nH]c(C)c(C)c1C(OCC)=O)=C)CC
InChI:   InChI=1/C19H24N2O4/c1-7-24-18(22)16-10(3)12(5)20-14(16)9-15-17(19(23)25-8-2)11(4)13(6)21-15/h21H,5,7-9H2,1-4,6H3

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)=61.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.60333  SlogP: 3.19861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338024  Sterimol/B1: 2.05005  Sterimol/B2: 2.51517  Sterimol/B3: 6.80927
  Sterimol/B4: 10.2602  Sterimol/L: 13.1516 
 
 Surface and Volume Properties
  Accessible surface: 655.87  Positive charged surface: 444.252  Negative charged surface: 211.618  Volume: 346.375
  Hydrophobic surface: 483.891  Hydrophilic surface: 171.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.