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


IBS-ZINC06755399

 MMsINC code: MMs01967816
Type: Tautomer
Formula: C23H18N2O4
SMILES:   O1c2c(OC1)cc1c(c2)/C(/NCC1)=C\C(=O)c1cccnc1Oc1ccccc1
InChI:   InChI=1/C23H18N2O4/c26-20(17-7-4-9-25-23(17)29-16-5-2-1-3-6-16)13-19-18-12-22-21(27-14-28-22)11-15(18)8-10-24-19/h1-7,9,11-13,24H,8,10,14H2/b19-13+

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)=165.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.407 g/mol  logS: -4.7708  SlogP: 3.97207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104508  Sterimol/B1: 3.11271  Sterimol/B2: 4.60996  Sterimol/B3: 4.72896
  Sterimol/B4: 7.98321  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 635.869  Positive charged surface: 434.366  Negative charged surface: 201.503  Volume: 357.125
  Hydrophobic surface: 526.023  Hydrophilic surface: 109.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01967815
IBS-ZINC06755399