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


NIH-ZINC04058400

 MMsINC code: MMs02530087
Type: Neutral
Formula: C25H27N3O6
SMILES:   O(CC(O)CN1C(=O)CNC1=O)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C25H27N3O6/c1-3-33-24(31)23-16(2)27(13-17-7-5-4-6-8-17)21-10-9-19(11-20(21)23)34-15-18(29)14-28-22(30)12-26-25(28)32/h4-11,18,29H,3,12-15H2,1-2H3,(H,26,32)/t18-/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)=83.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.506 g/mol  logS: -4.65081  SlogP: 2.73262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764136  Sterimol/B1: 2.56472  Sterimol/B2: 2.83411  Sterimol/B3: 5.44503
  Sterimol/B4: 11.4317  Sterimol/L: 19.6921 
 
 Surface and Volume Properties
  Accessible surface: 773.895  Positive charged surface: 485.701  Negative charged surface: 282.44  Volume: 437.75
  Hydrophobic surface: 536.897  Hydrophilic surface: 236.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.