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


PUBCHEM-ZINC03679363

 MMsINC code: MMs03040542
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-/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)=83.6815 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: 0.0473267  Sterimol/B1: 3.78896  Sterimol/B2: 4.10101  Sterimol/B3: 5.33231
  Sterimol/B4: 7.65859  Sterimol/L: 18.2966 
 
 Surface and Volume Properties
  Accessible surface: 683.13  Positive charged surface: 433.736  Negative charged surface: 243.249  Volume: 376.5
  Hydrophobic surface: 511.522  Hydrophilic surface: 171.608
 
 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.