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


CHEMBRIDGE-ZINC02086453

 MMsINC code: MMs00702030
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H32N2O2/c1-21(13-15-23-9-5-3-6-10-23)29-27(31)25-17-19-26(20-18-25)28(32)30-22(2)14-16-24-11-7-4-8-12-24/h3-12,17-22H,13-16H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-/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)=84.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.39384  SlogP: 5.18874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086634  Sterimol/B1: 1.969  Sterimol/B2: 4.67101  Sterimol/B3: 7.56075
  Sterimol/B4: 8.02832  Sterimol/L: 21.3811 
 
 Surface and Volume Properties
  Accessible surface: 805.342  Positive charged surface: 473.911  Negative charged surface: 331.431  Volume: 452.875
  Hydrophobic surface: 700.276  Hydrophilic surface: 105.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.