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


PUBCHEM-ZINC01996765

 MMsINC code: MMs02839658
Type: Neutral
Formula: C28H34N2O2
SMILES:   O(C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)Nc1ccccc1
InChI:   InChI=1/C28H34N2O2/c1-5-26(32-27(31)29-25-19-13-8-14-20-25)28(21-22(2)30(3)4,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6-20,22,26H,5,21H2,1-4H3,(H,29,31)/t22-,26-/m1/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)=195.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -5.96603  SlogP: 6.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194816  Sterimol/B1: 2.22748  Sterimol/B2: 3.6695  Sterimol/B3: 7.64279
  Sterimol/B4: 8.12206  Sterimol/L: 17.1946 
 
 Surface and Volume Properties
  Accessible surface: 691.873  Positive charged surface: 460.901  Negative charged surface: 230.972  Volume: 448.375
  Hydrophobic surface: 628.507  Hydrophilic surface: 63.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02839659
PUBCHEM-ZINC01996765