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


PUBCHEM-ZINC06871406

 MMsINC code: MMs03884812
Type: Tautomer
Formula: C21H23N3O4
SMILES:   Oc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)12-3-13-24-18(14-4-6-16(25)7-5-14)17(20(27)21(24)28)19(26)15-8-10-22-11-9-15/h4-11,17-18,25H,3,12-13H2,1-2H3/t17-,18-/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)=93.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.24051  SlogP: 1.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120861  Sterimol/B1: 3.86072  Sterimol/B2: 3.95633  Sterimol/B3: 5.1035
  Sterimol/B4: 6.30203  Sterimol/L: 15.419 
 
 Surface and Volume Properties
  Accessible surface: 585.221  Positive charged surface: 431.908  Negative charged surface: 153.313  Volume: 360.625
  Hydrophobic surface: 414.857  Hydrophilic surface: 170.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs03884810
PUBCHEM-ZINC06871406