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


PUBCHEM-ZINC03872889

 MMsINC code: MMs03081568
Type: Neutral
Formula: C20H27N3O6
SMILES:   O=C1N(C(=O)C(NC(CCc2ccccc2)C(OCC)=O)C)C(CN1C)C(O)=O
InChI:   InChI=1/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15+,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)=72.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -2.78501  SlogP: 0.87617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119364  Sterimol/B1: 2.39527  Sterimol/B2: 4.78658  Sterimol/B3: 4.90865
  Sterimol/B4: 10.0741  Sterimol/L: 17.9509 
 
 Surface and Volume Properties
  Accessible surface: 705.915  Positive charged surface: 480.57  Negative charged surface: 225.345  Volume: 384.25
  Hydrophobic surface: 511.15  Hydrophilic surface: 194.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03081569
PUBCHEM-ZINC03872889