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


CHEMDIV-ZINC06752719

 MMsINC code: MMs01015929
Type: Tautomer
Formula: C22H22N2O4
SMILES:   OC1(CC2=NNC(=O)C2C(C1C(OCc1ccccc1)=O)c1ccccc1)C
InChI:   InChI=1/C22H22N2O4/c1-22(27)12-16-18(20(25)24-23-16)17(15-10-6-3-7-11-15)19(22)21(26)28-13-14-8-4-2-5-9-14/h2-11,17-19,27H,12-13H2,1H3,(H,24,25)/t17-,18-,19-,22+/m1/s1

Download   format file 
Drug Similarity  
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)=178.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.99838  SlogP: 2.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17742  Sterimol/B1: 2.192  Sterimol/B2: 3.60186  Sterimol/B3: 5.70089
  Sterimol/B4: 7.77418  Sterimol/L: 15.8257 
 
 Surface and Volume Properties
  Accessible surface: 604.061  Positive charged surface: 364.845  Negative charged surface: 239.217  Volume: 350.75
  Hydrophobic surface: 448.6  Hydrophilic surface: 155.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs01015928
CHEMDIV-ZINC06752719