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


PUBCHEM-ZINC03679049

 MMsINC code: MMs03040380
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1c(cc(cc1C(C)(C)C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C24H28N2O3/c1-13-10-16(22(29-5)17(11-13)24(2,3)4)21-20-15(12-19(26-21)23(27)28)14-8-6-7-9-18(14)25-20/h6-11,19,21,25-26H,12H2,1-5H3,(H,27,28)/t19-,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)=140.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.74624  SlogP: 4.56619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281368  Sterimol/B1: 2.03395  Sterimol/B2: 3.43828  Sterimol/B3: 7.96783
  Sterimol/B4: 8.63273  Sterimol/L: 14.7465 
 
 Surface and Volume Properties
  Accessible surface: 632.552  Positive charged surface: 414.692  Negative charged surface: 213.276  Volume: 387.5
  Hydrophobic surface: 493.574  Hydrophilic surface: 138.978
 
 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.