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


CHEMDIV-ZINC06744028

 MMsINC code: MMs01008580
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1c2c(OCC1CCC(=O)Nc1ccc(cc1)C(=O)Nc1ncccc1)cccc2
InChI:   InChI=1/C23H21N3O4/c27-22(13-12-18-15-29-19-5-1-2-6-20(19)30-18)25-17-10-8-16(9-11-17)23(28)26-21-7-3-4-14-24-21/h1-11,14,18H,12-13,15H2,(H,25,27)(H,24,26,28)/t18-/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)=108.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.73771  SlogP: 3.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306644  Sterimol/B1: 3.48469  Sterimol/B2: 3.99358  Sterimol/B3: 5.48167
  Sterimol/B4: 5.65738  Sterimol/L: 24.185 
 
 Surface and Volume Properties
  Accessible surface: 710.602  Positive charged surface: 456.243  Negative charged surface: 254.359  Volume: 377.25
  Hydrophobic surface: 598.705  Hydrophilic surface: 111.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.