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


AURORAFEINCHEMIE-ZINC00586551

 MMsINC code: MMs00447628
Type: Neutral
Formula: C20H18N2O3
SMILES:   OC(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)c1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-12(23)22-17(20(24)25)11-15-14-9-5-6-10-16(14)21-18(15)19(22)13-7-3-2-4-8-13/h2-10,17,19,21H,11H2,1H3,(H,24,25)/t17-,19-/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)=189.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -3.82281  SlogP: 3.21057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134024  Sterimol/B1: 3.41045  Sterimol/B2: 3.76073  Sterimol/B3: 4.4555
  Sterimol/B4: 8.18482  Sterimol/L: 13.1352 
 
 Surface and Volume Properties
  Accessible surface: 536.933  Positive charged surface: 316.99  Negative charged surface: 214.165  Volume: 310
  Hydrophobic surface: 428.035  Hydrophilic surface: 108.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs00447629
AURORAFEINCHEMIE-ZINC00586551