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


PUBCHEM-ZINC06546557

 MMsINC code: MMs03789809
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(Cc2ccncc2)C(=O)C\1=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H22N2O4/c1-16-6-8-18(9-7-16)22-21(23(28)19-4-3-5-20(14-19)31-2)24(29)25(30)27(22)15-17-10-12-26-13-11-17/h3-14,22,28H,15H2,1-2H3/b23-21+/t22-/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)=130 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889823  Sterimol/B1: 2.26043  Sterimol/B2: 3.28939  Sterimol/B3: 4.73906
  Sterimol/B4: 8.78408  Sterimol/L: 16.5644 
 
 Surface and Volume Properties
  Accessible surface: 639.807  Positive charged surface: 433.51  Negative charged surface: 206.297  Volume: 394.75
  Hydrophobic surface: 517.64  Hydrophilic surface: 122.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03789805
PUBCHEM-ZINC06546557