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


PUBCHEM-ZINC03972440

 MMsINC code: MMs03086103
Type: Tautomer
Formula: C17H20N2O3
SMILES:   O=C1C2C(=NC(C)=C(C(OCC)=O)C2c2[nH]ccc2)CCC1
InChI:   InChI=1/C17H20N2O3/c1-3-22-17(21)14-10(2)19-12-6-4-8-13(20)15(12)16(14)11-7-5-9-18-11/h5,7,9,15-16,18H,3-4,6,8H2,1-2H3/t15-,16-/m1/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)=124.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -1.99155  SlogP: 2.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138796  Sterimol/B1: 2.47075  Sterimol/B2: 4.88138  Sterimol/B3: 5.40653
  Sterimol/B4: 6.05778  Sterimol/L: 14.0375 
 
 Surface and Volume Properties
  Accessible surface: 520.766  Positive charged surface: 367.2  Negative charged surface: 153.566  Volume: 287.25
  Hydrophobic surface: 403.973  Hydrophilic surface: 116.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03086098
PUBCHEM-ZINC03972440