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


CHEMDIV-ZINC02764937

 MMsINC code: MMs00887743
Type: Neutral
Formula: C28H33N3O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C28H33N3O/c1-3-31-27-8-6-5-7-25(27)26-19-23(11-14-28(26)31)21-30-17-15-29(16-18-30)20-22-9-12-24(13-10-22)32-4-2/h5-14,19H,3-4,15-18,20-21H2,1-2H3

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)=116.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.592 g/mol  logS: -5.80635  SlogP: 6.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585443  Sterimol/B1: 2.54572  Sterimol/B2: 3.50435  Sterimol/B3: 4.5707
  Sterimol/B4: 9.68873  Sterimol/L: 21.6976 
 
 Surface and Volume Properties
  Accessible surface: 769.642  Positive charged surface: 531.275  Negative charged surface: 226.715  Volume: 449
  Hydrophobic surface: 701.685  Hydrophilic surface: 67.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00887744
CHEMDIV-ZINC02764937