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


CHEMBRIDGE-ZINC00471573

 MMsINC code: MMs00627125
Type: Neutral
Formula: C20H22N2O3
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C20H22N2O3/c1-14-5-2-3-7-18(14)20(24)22-16-10-8-15(9-11-16)19(23)21-13-17-6-4-12-25-17/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,23)(H,22,24)/t17-/m0/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)=101.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.66994  SlogP: 3.15612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121741  Sterimol/B1: 2.37652  Sterimol/B2: 2.53592  Sterimol/B3: 3.18381
  Sterimol/B4: 7.80666  Sterimol/L: 20.1189 
 
 Surface and Volume Properties
  Accessible surface: 621.322  Positive charged surface: 406.518  Negative charged surface: 214.804  Volume: 335.75
  Hydrophobic surface: 541.101  Hydrophilic surface: 80.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.