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


PUBCHEM-ZINC02130410

 MMsINC code: MMs02874365
Type: Neutral
Formula: C25H20N2O3
SMILES:   Oc1ccccc1N1C(=O)C(CC1=O)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H20N2O3/c28-23-13-7-6-12-22(23)27-24(29)14-19(25(27)30)20-16-26(15-17-8-2-1-3-9-17)21-11-5-4-10-18(20)21/h1-13,16,19,28H,14-15H2/t19-/m0/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)=101.589 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: 0.100562  Sterimol/B1: 2.72485  Sterimol/B2: 3.38447  Sterimol/B3: 5.06857
  Sterimol/B4: 9.53121  Sterimol/L: 17.0542 
 
 Surface and Volume Properties
  Accessible surface: 653.597  Positive charged surface: 346.038  Negative charged surface: 302.809  Volume: 380.125
  Hydrophobic surface: 539.221  Hydrophilic surface: 114.376
 
 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.