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


PUBCHEM-ZINC05274576

 MMsINC code: MMs03229569
Type: Neutral
Formula: C24H25N3O4
SMILES:   O=C1N(C(=O)CC1NCCc1c2cc(ccc2[nH]c1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C24H25N3O4/c1-3-31-24(30)16-5-7-18(8-6-16)27-22(28)13-21(23(27)29)25-11-10-17-14-26-20-9-4-15(2)12-19(17)20/h4-9,12,14,21,25-26H,3,10-11,13H2,1-2H3/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)=94.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.96812  SlogP: 3.11719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329062  Sterimol/B1: 2.48891  Sterimol/B2: 4.64315  Sterimol/B3: 4.91004
  Sterimol/B4: 7.76038  Sterimol/L: 20.9415 
 
 Surface and Volume Properties
  Accessible surface: 747.074  Positive charged surface: 469.242  Negative charged surface: 273.793  Volume: 405
  Hydrophobic surface: 559.056  Hydrophilic surface: 188.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.