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


PUBCHEM-ZINC05929937

 MMsINC code: MMs03448792
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C(NC(Cc1[nH+]cc([O-])cc1)(C(=O)NC(C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H25N3O3/c1-17(18-9-5-3-6-10-18)26-23(30)24(2,15-20-13-14-21(28)16-25-20)27-22(29)19-11-7-4-8-12-19/h3-14,16-17,28H,15H2,1-2H3,(H,26,30)(H,27,29)/t17-,24-/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)=102.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.72416  SlogP: 3.34857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233901  Sterimol/B1: 4.1307  Sterimol/B2: 4.54412  Sterimol/B3: 6.71529
  Sterimol/B4: 7.50774  Sterimol/L: 15.5926 
 
 Surface and Volume Properties
  Accessible surface: 664.916  Positive charged surface: 359.837  Negative charged surface: 305.079  Volume: 395
  Hydrophobic surface: 533.056  Hydrophilic surface: 131.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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.