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


PEPTECH-ZINC04241952

 MMsINC code: MMs02617531
Type: Neutral
Formula: C25H22N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc(ccc1)C(=O)N)C(O)=O
InChI:   InChI=1/C25H22N2O5/c26-23(28)16-7-5-6-15(12-16)13-22(24(29)30)27-25(31)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H2,26,28)(H,27,31)(H,29,30)/t22-/m0/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)=92.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -6.16997  SlogP: 3.31987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951101  Sterimol/B1: 3.14336  Sterimol/B2: 3.43668  Sterimol/B3: 5.76156
  Sterimol/B4: 8.65085  Sterimol/L: 17.3651 
 
 Surface and Volume Properties
  Accessible surface: 717.915  Positive charged surface: 397.178  Negative charged surface: 311.004  Volume: 401
  Hydrophobic surface: 492.512  Hydrophilic surface: 225.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02617532
PEPTECH-ZINC04241952