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


OTAVA-ZINC06143915

 MMsINC code: MMs02606963
Type: Tautomer
Formula: C22H23BrN2O4
SMILES:   Brc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23BrN2O4/c1-24(2)12-13-25-19(14-4-8-16(23)9-5-14)18(21(27)22(25)28)20(26)15-6-10-17(29-3)11-7-15/h4-11,18-19H,12-13H2,1-3H3/t18-,19-/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)=115.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.34 g/mol  logS: -4.7996  SlogP: 3.0663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14773  Sterimol/B1: 2.27584  Sterimol/B2: 4.90496  Sterimol/B3: 5.93722
  Sterimol/B4: 7.57251  Sterimol/L: 16.6825 
 
 Surface and Volume Properties
  Accessible surface: 639.235  Positive charged surface: 405.765  Negative charged surface: 233.47  Volume: 394.75
  Hydrophobic surface: 524.502  Hydrophilic surface: 114.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs02606962
OTAVA-ZINC06143915