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


IBS-ZINC04089072

 MMsINC code: MMs01879977
Type: Neutral
Formula: C22H21N3O3
SMILES:   OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H21N3O3/c26-21(10-9-14-12-23-18-7-3-1-5-16(14)18)25-20(22(27)28)11-15-13-24-19-8-4-2-6-17(15)19/h1-8,12-13,20,23-24H,9-11H2,(H,25,26)(H,27,28)/t20-/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)=59.8736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -3.87941  SlogP: 3.39384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633902  Sterimol/B1: 3.88499  Sterimol/B2: 4.04572  Sterimol/B3: 5.18826
  Sterimol/B4: 6.47025  Sterimol/L: 17.9612 
 
 Surface and Volume Properties
  Accessible surface: 659.606  Positive charged surface: 383.23  Negative charged surface: 267.654  Volume: 359.875
  Hydrophobic surface: 455.276  Hydrophilic surface: 204.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs01879978
IBS-ZINC04089072