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


PUBCHEM-ZINC03678689

 MMsINC code: MMs03040201
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1cc(ccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O)C(C)C
InChI:   InChI=1/C23H26N2O3/c1-13(2)14-9-10-16(20(11-14)27-3)21-22-17(12-19(25-21)23(26)28-4)15-7-5-6-8-18(15)24-22/h5-11,13,19,21,24-25H,12H2,1-4H3/t19-,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)=103.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.48288  SlogP: 4.17207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256142  Sterimol/B1: 2.04797  Sterimol/B2: 4.9147  Sterimol/B3: 8.00818
  Sterimol/B4: 8.09624  Sterimol/L: 14.5138 
 
 Surface and Volume Properties
  Accessible surface: 662.304  Positive charged surface: 470.262  Negative charged surface: 187.367  Volume: 376.25
  Hydrophobic surface: 546.296  Hydrophilic surface: 116.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03040202
PUBCHEM-ZINC03678689