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


IBS-ZINC02197558

 MMsINC code: MMs01799351
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1n[nH]c(c1)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C20H19N3O4/c1-11-5-12(2)19(16(24)6-11)14-8-15(23-22-14)20(25)21-9-13-3-4-17-18(7-13)27-10-26-17/h3-8,24H,9-10H2,1-2H3,(H,21,25)(H,22,23)

Download   format file 
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)=87.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.82404  SlogP: 3.32424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296275  Sterimol/B1: 3.64297  Sterimol/B2: 3.6992  Sterimol/B3: 4.33656
  Sterimol/B4: 4.46675  Sterimol/L: 20.6125 
 
 Surface and Volume Properties
  Accessible surface: 636.32  Positive charged surface: 412.607  Negative charged surface: 223.713  Volume: 340.75
  Hydrophobic surface: 436.559  Hydrophilic surface: 199.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules: no related molecules available.