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


PUBCHEM-ZINC05296786

 MMsINC code: MMs03234918
Type: Ionized
Formula: C19H23N2O3-
SMILES:   O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)CC(C)C
InChI:   InChI=1/C19H24N2O3/c1-4-17(22)21-15(9-11(2)3)18-13(10-16(21)19(23)24)12-7-5-6-8-14(12)20-18/h5-8,11,15-16,20H,4,9-10H2,1-3H3,(H,23,24)/p-1/t15-,16-/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)=72.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.07655  SlogP: 2.26377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242474  Sterimol/B1: 2.28982  Sterimol/B2: 2.82844  Sterimol/B3: 6.44868
  Sterimol/B4: 9.65815  Sterimol/L: 13.1924 
 
 Surface and Volume Properties
  Accessible surface: 578.126  Positive charged surface: 344.087  Negative charged surface: 228.631  Volume: 327
  Hydrophobic surface: 410.646  Hydrophilic surface: 167.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03234917
PUBCHEM-ZINC05296786