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


CHEMDIV-ZINC02092863

 MMsINC code: MMs00870617
Type: Neutral
Formula: C25H20N2O3
SMILES:   Oc1ccc(N2C(=O)C(CC2=O)c2c3c(n(c2)Cc2ccccc2)cccc3)cc1
InChI:   InChI=1/C25H20N2O3/c28-19-12-10-18(11-13-19)27-24(29)14-21(25(27)30)22-16-26(15-17-6-2-1-3-7-17)23-9-5-4-8-20(22)23/h1-13,16,21,28H,14-15H2/t21-/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)=95.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -5.19284  SlogP: 4.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915816  Sterimol/B1: 2.34043  Sterimol/B2: 2.84346  Sterimol/B3: 4.89733
  Sterimol/B4: 9.72879  Sterimol/L: 15.7606 
 
 Surface and Volume Properties
  Accessible surface: 658.207  Positive charged surface: 351.248  Negative charged surface: 301.973  Volume: 382.125
  Hydrophobic surface: 523.411  Hydrophilic surface: 134.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.