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


PUBCHEM-ZINC01481830

 MMsINC code: MMs02812096
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(N(c3c1cccc3)CCOc1ccc(cc1)CC(OCC)C(O)=O)cccc2
InChI:   InChI=1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/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)=130.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.03054  SlogP: 5.04157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881466  Sterimol/B1: 3.02575  Sterimol/B2: 3.88829  Sterimol/B3: 5.29788
  Sterimol/B4: 7.60245  Sterimol/L: 17.813 
 
 Surface and Volume Properties
  Accessible surface: 707.963  Positive charged surface: 451.292  Negative charged surface: 256.671  Volume: 405.125
  Hydrophobic surface: 584.506  Hydrophilic surface: 123.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02812097
PUBCHEM-ZINC01481830