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


IBS-ZINC04040161

 MMsINC code: MMs01876729
Type: Tautomer
Formula: C21H25N3O6
SMILES:   o1cccc1C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
InChI:   InChI=1/C21H25N3O6/c1-11-14(12(2)22-16(11)21(28)29-5)18(25)15-17(13-7-6-10-30-13)24(9-8-23(3)4)20(27)19(15)26/h6-7,10,17,22,26H,8-9H2,1-5H3/t17-/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)=83.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -2.96379  SlogP: 2.24654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201405  Sterimol/B1: 2.0621  Sterimol/B2: 5.14591  Sterimol/B3: 6.19046
  Sterimol/B4: 7.27228  Sterimol/L: 16.2786 
 
 Surface and Volume Properties
  Accessible surface: 642.193  Positive charged surface: 466.21  Negative charged surface: 175.983  Volume: 388
  Hydrophobic surface: 467.637  Hydrophilic surface: 174.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01876727
IBS-ZINC04040161