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


CHEMDIV-ZINC03657799

 MMsINC code: MMs00915368
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCOC
InChI:   InChI=1/C21H24N2O4/c1-23-19(14-8-10-15(27-3)11-9-14)18(20(24)22-12-13-26-2)16-6-4-5-7-17(16)21(23)25/h4-11,18-19H,12-13H2,1-3H3,(H,22,24)/t18-,19+/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)=105.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.61694  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161023  Sterimol/B1: 2.05434  Sterimol/B2: 3.13299  Sterimol/B3: 6.39474
  Sterimol/B4: 8.41109  Sterimol/L: 17.4691 
 
 Surface and Volume Properties
  Accessible surface: 634.655  Positive charged surface: 486.162  Negative charged surface: 148.493  Volume: 356.5
  Hydrophobic surface: 566.481  Hydrophilic surface: 68.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.