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


PHARMEK-ZINC01254951

 MMsINC code: MMs02619219
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C)c1ccc(N(C(=O)C2CCCCC2)CC2=Cc3c(NC2=O)c(ccc3)C)cc1
InChI:   InChI=1/C25H28N2O3/c1-17-7-6-10-19-15-20(24(28)26-23(17)19)16-27(21-11-13-22(30-2)14-12-21)25(29)18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9,16H2,1-2H3,(H,26,28)

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)=124.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.18059  SlogP: 4.95262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192326  Sterimol/B1: 2.06683  Sterimol/B2: 2.48393  Sterimol/B3: 6.39209
  Sterimol/B4: 12.3226  Sterimol/L: 15.0664 
 
 Surface and Volume Properties
  Accessible surface: 668.64  Positive charged surface: 467.047  Negative charged surface: 201.592  Volume: 397.125
  Hydrophobic surface: 608.895  Hydrophilic surface: 59.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.