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


ENAMINE-ZINC03474558

 MMsINC code: MMs01462903
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C25H26N2O3/c1-3-20-16(2)24(19-12-6-7-13-22(19)26-20)25(29)30-15-23(28)27-21-14-8-10-17-9-4-5-11-18(17)21/h4-7,9,11-13,21H,3,8,10,14-15H2,1-2H3,(H,27,28)/t21-/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)=104.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.87211  SlogP: 4.55166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485925  Sterimol/B1: 2.36919  Sterimol/B2: 2.50517  Sterimol/B3: 5.37804
  Sterimol/B4: 9.49729  Sterimol/L: 17.5857 
 
 Surface and Volume Properties
  Accessible surface: 703.664  Positive charged surface: 431.15  Negative charged surface: 267.336  Volume: 395.75
  Hydrophobic surface: 599.459  Hydrophilic surface: 104.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.