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


NCID-ZINC05080428

 MMsINC code: MMs02437101
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(Cc1ccccc1C(=O)NN=C(C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O2/c1-18(2)25-26-23(27)22-16-10-9-11-19(22)17-24(28,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-16,28H,17H2,1-2H3,(H,26,27)

Download   format file 
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)=174.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -5.45206  SlogP: 4.60227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127339  Sterimol/B1: 3.91748  Sterimol/B2: 4.6759  Sterimol/B3: 5.83078
  Sterimol/B4: 7.41441  Sterimol/L: 15.0015 
 
 Surface and Volume Properties
  Accessible surface: 637.499  Positive charged surface: 374.129  Negative charged surface: 263.37  Volume: 373.375
  Hydrophobic surface: 587.893  Hydrophilic surface: 49.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.