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


PUBCHEM-ZINC03679344

 MMsINC code: MMs03040531
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C24H28N2O4/c1-14(2)10-11-30-20-9-8-15(12-21(20)29-3)22-23-17(13-19(26-22)24(27)28)16-6-4-5-7-18(16)25-23/h4-9,12,14,19,22,25-26H,10-11,13H2,1-3H3,(H,27,28)/t19-,22-/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)=106.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.17599  SlogP: 4.38517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177481  Sterimol/B1: 2.43014  Sterimol/B2: 5.36477  Sterimol/B3: 7.45857
  Sterimol/B4: 8.89106  Sterimol/L: 17.5185 
 
 Surface and Volume Properties
  Accessible surface: 719.559  Positive charged surface: 485.989  Negative charged surface: 227.641  Volume: 401.375
  Hydrophobic surface: 547.496  Hydrophilic surface: 172.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.