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


PUBCHEM-ZINC06864850

 MMsINC code: MMs03883004
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1c2cc(ccc2OC1)CC(=O)NC(C(=O)N1CCc2c([nH]c3c2cccc3)C1)CO
InChI:   InChI=1/C23H23N3O5/c27-12-19(25-22(28)10-14-5-6-20-21(9-14)31-13-30-20)23(29)26-8-7-16-15-3-1-2-4-17(15)24-18(16)11-26/h1-6,9,19,24,27H,7-8,10-13H2,(H,25,28)/t19-/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)=112.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -3.80621  SlogP: 1.76744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733673  Sterimol/B1: 3.15815  Sterimol/B2: 3.21163  Sterimol/B3: 4.94397
  Sterimol/B4: 7.04428  Sterimol/L: 20.4757 
 
 Surface and Volume Properties
  Accessible surface: 697.89  Positive charged surface: 469.671  Negative charged surface: 222.376  Volume: 384.75
  Hydrophobic surface: 505.31  Hydrophilic surface: 192.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.