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


PUBCHEM-ZINC03679361

 MMsINC code: MMs03040540
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CCC(C)C)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H26N2O3/c1-14(2)10-11-28-16-7-5-6-15(12-16)21-22-18(13-20(25-21)23(26)27)17-8-3-4-9-19(17)24-22/h3-9,12,14,20-21,24-25H,10-11,13H2,1-2H3,(H,26,27)/t20-,21+/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)=92.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.12561  SlogP: 4.37657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697399  Sterimol/B1: 4.35914  Sterimol/B2: 4.465  Sterimol/B3: 5.06457
  Sterimol/B4: 7.0377  Sterimol/L: 18.3784 
 
 Surface and Volume Properties
  Accessible surface: 669.499  Positive charged surface: 440.064  Negative charged surface: 224.69  Volume: 375.125
  Hydrophobic surface: 509.919  Hydrophilic surface: 159.58
 
 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.