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


PUBCHEM-ZINC04561070

 MMsINC code: MMs03134240
Type: Neutral
Formula: C25H27N3O3
SMILES:   O=C(N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O3/c1-17(2)28(25(31)21-11-10-19-6-4-5-7-20(19)14-21)16-24(30)26-15-23(29)27-22-12-8-18(3)9-13-22/h4-14,17H,15-16H2,1-3H3,(H,26,30)(H,27,29)

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)=346.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.60024  SlogP: 3.75372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388598  Sterimol/B1: 3.97958  Sterimol/B2: 4.17982  Sterimol/B3: 4.9884
  Sterimol/B4: 5.57235  Sterimol/L: 22.452 
 
 Surface and Volume Properties
  Accessible surface: 725.547  Positive charged surface: 437.122  Negative charged surface: 278.408  Volume: 407.375
  Hydrophobic surface: 570.145  Hydrophilic surface: 155.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.