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


COMGENEX-ZINC04574047

 MMsINC code: MMs01148588
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(CCN(C(=O)c1ccc(cc1)CCCC)Cc1n(ccc1)Cc1cc(ccc1)C)C
InChI:   InChI=1/C27H34N2O2/c1-4-5-9-23-12-14-25(15-13-23)27(30)29(17-18-31-3)21-26-11-7-16-28(26)20-24-10-6-8-22(2)19-24/h6-8,10-16,19H,4-5,9,17-18,20-21H2,1-3H3

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)=150.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.08711  SlogP: 6.00899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100981  Sterimol/B1: 4.0063  Sterimol/B2: 5.51383  Sterimol/B3: 5.62674
  Sterimol/B4: 6.48266  Sterimol/L: 21.3057 
 
 Surface and Volume Properties
  Accessible surface: 767.883  Positive charged surface: 520.847  Negative charged surface: 247.037  Volume: 445.5
  Hydrophobic surface: 690.396  Hydrophilic surface: 77.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.