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


CHEMBRIDGE-ZINC04731620

 MMsINC code: MMs00781082
Type: Neutral
Formula: C19H18N2O3
SMILES:   O1c2cc(ccc2OC1)C(=O)NCCc1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C19H18N2O3/c1-12-2-4-16-15(8-12)14(10-21-16)6-7-20-19(22)13-3-5-17-18(9-13)24-11-23-17/h2-5,8-10,21H,6-7,11H2,1H3,(H,20,22)

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)=65.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.0793  SlogP: 3.17749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448401  Sterimol/B1: 1.97893  Sterimol/B2: 3.68869  Sterimol/B3: 4.0582
  Sterimol/B4: 8.26214  Sterimol/L: 18.6151 
 
 Surface and Volume Properties
  Accessible surface: 591.269  Positive charged surface: 370.574  Negative charged surface: 216.197  Volume: 307.875
  Hydrophobic surface: 444.304  Hydrophilic surface: 146.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.