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


IBS-ZINC05451301

 MMsINC code: MMs01948053
Type: Neutral
Formula: C28H30N2O2
SMILES:   O=C1N(CC(=O)N(C1c1ccc(cc1)C(C)C)c1ccc(cc1)C)c1cccc(C)c1C
InChI:   InChI=1/C28H30N2O2/c1-18(2)22-11-13-23(14-12-22)27-28(32)29(25-8-6-7-20(4)21(25)5)17-26(31)30(27)24-15-9-19(3)10-16-24/h6-16,18,27H,17H2,1-5H3/t27-/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)=191.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -7.90083  SlogP: 5.95186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840928  Sterimol/B1: 2.15249  Sterimol/B2: 4.09157  Sterimol/B3: 4.28703
  Sterimol/B4: 12.5135  Sterimol/L: 16.5257 
 
 Surface and Volume Properties
  Accessible surface: 727.441  Positive charged surface: 443.612  Negative charged surface: 283.829  Volume: 435.125
  Hydrophobic surface: 631.754  Hydrophilic surface: 95.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.