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


CHEMSTAR-ZINC02362681

 MMsINC code: MMs01081145
Type: Neutral
Formula: C25H22N2O2
SMILES:   OC1(c2c(N(CCCc3ccccc3)C1=O)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H22N2O2/c28-24-25(29,21-17-26-22-14-6-4-12-19(21)22)20-13-5-7-15-23(20)27(24)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,17,26,29H,8,11,16H2/t25-/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)=94.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.48978  SlogP: 4.69467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202969  Sterimol/B1: 3.84582  Sterimol/B2: 4.94179  Sterimol/B3: 5.23641
  Sterimol/B4: 6.72941  Sterimol/L: 14.3973 
 
 Surface and Volume Properties
  Accessible surface: 635.111  Positive charged surface: 356.034  Negative charged surface: 276.749  Volume: 378.125
  Hydrophobic surface: 527.278  Hydrophilic surface: 107.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.