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


PUBCHEM-ZINC03679202

 MMsINC code: MMs03040461
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C23H26N2O3/c1-23(2,3)13-9-10-19(28-4)16(11-13)21-20-15(12-18(25-21)22(26)27)14-7-5-6-8-17(14)24-20/h5-11,18,21,24-25H,12H2,1-4H3,(H,26,27)/t18-,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)=109.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.58577  SlogP: 4.25777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329205  Sterimol/B1: 2.42969  Sterimol/B2: 4.54488  Sterimol/B3: 5.50134
  Sterimol/B4: 9.82784  Sterimol/L: 14.0898 
 
 Surface and Volume Properties
  Accessible surface: 630.755  Positive charged surface: 415.356  Negative charged surface: 212.516  Volume: 372.75
  Hydrophobic surface: 449.725  Hydrophilic surface: 181.03
 
 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.