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


PUBCHEM-ZINC04096074

 MMsINC code: MMs03089709
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1C=C(C(OC)=O)C(CC2NCCc3c2[nH]c2c3cccc2)C(C=C)C1O
InChI:   InChI=1/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/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)=102.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.8147  SlogP: 2.66417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870032  Sterimol/B1: 2.17907  Sterimol/B2: 3.32794  Sterimol/B3: 4.55498
  Sterimol/B4: 9.57633  Sterimol/L: 15.3191 
 
 Surface and Volume Properties
  Accessible surface: 591.534  Positive charged surface: 397.979  Negative charged surface: 188.172  Volume: 349.25
  Hydrophobic surface: 458.908  Hydrophilic surface: 132.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03089710
PUBCHEM-ZINC04096074