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


COMGENEX-ZINC06676014

 MMsINC code: MMs01178371
Type: Neutral
Formula: C26H35N3O
SMILES:   O=C(N(Cc1ncccc1)C1CCC(CC1)c1ccccc1)CCN1CCCCC1
InChI:   InChI=1/C26H35N3O/c30-26(16-20-28-18-7-2-8-19-28)29(21-24-11-5-6-17-27-24)25-14-12-23(13-15-25)22-9-3-1-4-10-22/h1,3-6,9-11,17,23,25H,2,7-8,12-16,18-21H2/t23-,25+

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)=273.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.586 g/mol  logS: -3.82706  SlogP: 5.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216287  Sterimol/B1: 2.24406  Sterimol/B2: 3.06215  Sterimol/B3: 6.78633
  Sterimol/B4: 11.2969  Sterimol/L: 14.635 
 
 Surface and Volume Properties
  Accessible surface: 669.63  Positive charged surface: 497.411  Negative charged surface: 172.219  Volume: 423.375
  Hydrophobic surface: 648.82  Hydrophilic surface: 20.81
 
 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


MMs01178372
COMGENEX-ZINC06676014