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


NCID-ZINC01758827

 MMsINC code: MMs02366163
Type: Tautomer
Formula: C17H17NO2
SMILES:   O=C(CC(=O)c1cccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H17NO2/c1-11-7-12(2)17(13(3)8-11)16(20)9-15(19)14-5-4-6-18-10-14/h4-8,10H,9H2,1-3H3

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)=86.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.83458  SlogP: 3.46256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081537  Sterimol/B1: 2.98439  Sterimol/B2: 4.41929  Sterimol/B3: 4.80677
  Sterimol/B4: 5.03197  Sterimol/L: 16.1388 
 
 Surface and Volume Properties
  Accessible surface: 512.041  Positive charged surface: 318.353  Negative charged surface: 193.688  Volume: 273
  Hydrophobic surface: 449.12  Hydrophilic surface: 62.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs02366162
NCID-ZINC01758827