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


ENAMINE-ZINC04881747

 MMsINC code: MMs01561650
Type: Neutral
Formula: C25H22N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccc(cc1C)C)c1cc(ccc1)C
InChI:   InChI=1/C25H22N2O2/c1-16-7-6-8-19(14-16)27-24(28)21-10-5-4-9-20(21)22(25(27)29)15-26-23-12-11-17(2)13-18(23)3/h4-15,26H,1-3H3/b22-15-

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)=136.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.73986  SlogP: 5.25186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511642  Sterimol/B1: 2.20357  Sterimol/B2: 2.85973  Sterimol/B3: 5.64687
  Sterimol/B4: 10.0854  Sterimol/L: 17.5735 
 
 Surface and Volume Properties
  Accessible surface: 666.667  Positive charged surface: 370.987  Negative charged surface: 295.68  Volume: 381
  Hydrophobic surface: 621.721  Hydrophilic surface: 44.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01561651
ENAMINE-ZINC04881747