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


PUBCHEM-ZINC05487169

 MMsINC code: MMs03283462
Type: Neutral
Formula: C24H23N3O3
SMILES:   OC(C(NC(=O)CC1c2c(-c3c1cccc3)cccc2)C(=O)NN)c1ccccc1
InChI:   InChI=1/C24H23N3O3/c25-27-24(30)22(23(29)15-8-2-1-3-9-15)26-21(28)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20,22-23,29H,14,25H2,(H,26,28)(H,27,30)/t22-,23-/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)=146.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.72159  SlogP: 2.4928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057708  Sterimol/B1: 2.52357  Sterimol/B2: 3.31885  Sterimol/B3: 4.02019
  Sterimol/B4: 10.3944  Sterimol/L: 14.7493 
 
 Surface and Volume Properties
  Accessible surface: 656.276  Positive charged surface: 367.371  Negative charged surface: 279.337  Volume: 387.375
  Hydrophobic surface: 496.785  Hydrophilic surface: 159.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.