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


PUBCHEM-ZINC05028227

 MMsINC code: MMs03190538
Type: Tautomer
Formula: C25H28N2O4
SMILES:   o1cccc1C1C2C(=NC(=C)C1C(OCC)=O)CC(CC2=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H28N2O4/c1-5-30-25(29)22-15(2)26-19-13-17(16-8-10-18(11-9-16)27(3)4)14-20(28)23(19)24(22)21-7-6-12-31-21/h6-12,17,22-24H,2,5,13-14H2,1,3-4H3/t17-,22-,23-,24+/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)=97.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.30649  SlogP: 4.3397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455013  Sterimol/B1: 2.67062  Sterimol/B2: 3.05899  Sterimol/B3: 4.21027
  Sterimol/B4: 8.8428  Sterimol/L: 20.8436 
 
 Surface and Volume Properties
  Accessible surface: 711.435  Positive charged surface: 485.557  Negative charged surface: 225.879  Volume: 412.875
  Hydrophobic surface: 596.463  Hydrophilic surface: 114.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs03190537
PUBCHEM-ZINC05028227