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


PUBCHEM-ZINC06912785

 MMsINC code: MMs03902140
Type: Ionized
Formula: C20H26N3O4-
SMILES:   O=C(NC(CC(C)C)C(=O)NCCC(=O)[O-])c1n(c2c(cc(cc2)C)c1)C
InChI:   InChI=1/C20H27N3O4/c1-12(2)9-15(19(26)21-8-7-18(24)25)22-20(27)17-11-14-10-13(3)5-6-16(14)23(17)4/h5-6,10-12,15H,7-9H2,1-4H3,(H,21,26)(H,22,27)(H,24,25)/p-1/t15-/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)=26.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.21196  SlogP: 1.24662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668782  Sterimol/B1: 3.49396  Sterimol/B2: 3.81956  Sterimol/B3: 5.05158
  Sterimol/B4: 8.4427  Sterimol/L: 19.5474 
 
 Surface and Volume Properties
  Accessible surface: 677.375  Positive charged surface: 423.428  Negative charged surface: 248.525  Volume: 367.75
  Hydrophobic surface: 479.287  Hydrophilic surface: 198.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs03902139
PUBCHEM-ZINC06912785