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


IBS-ZINC02095310

 MMsINC code: MMs01783409
Type: Neutral
Formula: C23H21N3O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCc2c3c([nH]c2)cccc3)c2c(cccc2)C1=O
InChI:   InChI=1/C23H21N3O4/c27-20-10-9-19(26(20)22-16-6-1-2-7-17(16)23(29)30-22)21(28)24-12-11-14-13-25-18-8-4-3-5-15(14)18/h1-8,13,19,22,25H,9-12H2,(H,24,28)/t19-,22+/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)=67.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -4.36069  SlogP: 2.78227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412954  Sterimol/B1: 3.10871  Sterimol/B2: 3.18622  Sterimol/B3: 4.34261
  Sterimol/B4: 7.15265  Sterimol/L: 19.9533 
 
 Surface and Volume Properties
  Accessible surface: 672.247  Positive charged surface: 391.322  Negative charged surface: 276.205  Volume: 373.625
  Hydrophobic surface: 508.074  Hydrophilic surface: 164.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.