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


PUBCHEM-ZINC02668903

 MMsINC code: MMs02908789
Type: Neutral
Formula: C29H34N2
SMILES:   n1c2c(n(Cc3ccc(cc3)C(C)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C29H34N2/c1-20(2)18-23-10-16-26(17-11-23)22(5)29-30-27-8-6-7-9-28(27)31(29)19-24-12-14-25(15-13-24)21(3)4/h6-17,20-22H,18-19H2,1-5H3/t22-/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)=101.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.605 g/mol  logS: -8.82695  SlogP: 7.82467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176745  Sterimol/B1: 3.34983  Sterimol/B2: 5.83171  Sterimol/B3: 6.05206
  Sterimol/B4: 8.36645  Sterimol/L: 16.843 
 
 Surface and Volume Properties
  Accessible surface: 721.456  Positive charged surface: 470.608  Negative charged surface: 250.849  Volume: 450.75
  Hydrophobic surface: 604.057  Hydrophilic surface: 117.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.