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


NCID-ZINC05062873

 MMsINC code: MMs02434655
Type: Neutral
Formula: C25H31N3O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)CC(C)C
InChI:   InChI=1/C25H31N3O6/c1-18(2)13-21(24(31)33-16-19-9-5-3-6-10-19)28-23(30)15-26-22(29)14-27-25(32)34-17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3,(H,26,29)(H,27,32)(H,28,30)/t21-/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)=91.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.538 g/mol  logS: -5.68846  SlogP: 2.8361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257509  Sterimol/B1: 2.2017  Sterimol/B2: 2.81546  Sterimol/B3: 4.61474
  Sterimol/B4: 8.05368  Sterimol/L: 27.5488 
 
 Surface and Volume Properties
  Accessible surface: 864.301  Positive charged surface: 554.103  Negative charged surface: 310.198  Volume: 453.625
  Hydrophobic surface: 633.927  Hydrophilic surface: 230.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.