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


NCID-ZINC05663153

 MMsINC code: MMs02484104
Type: Neutral
Formula: C25H32N2O4
SMILES:   O=C1N(C(COCc2ccccc2)c2ccccc2)C(COC(C)(C)C)C1NC(=O)C
InChI:   InChI=1/C25H32N2O4/c1-18(28)26-23-22(17-31-25(2,3)4)27(24(23)29)21(20-13-9-6-10-14-20)16-30-15-19-11-7-5-8-12-19/h5-14,21-23H,15-17H2,1-4H3,(H,26,28)/t21-,22-,23-/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)=119.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -4.7886  SlogP: 3.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191617  Sterimol/B1: 2.09021  Sterimol/B2: 4.27602  Sterimol/B3: 4.55174
  Sterimol/B4: 12.4248  Sterimol/L: 15.864 
 
 Surface and Volume Properties
  Accessible surface: 721.514  Positive charged surface: 471.054  Negative charged surface: 232.774  Volume: 432.625
  Hydrophobic surface: 597.661  Hydrophilic surface: 123.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.