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


COMGENEX-ZINC06706239

 MMsINC code: MMs01189350
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(N1CCCC1)CC(c1cc(ccc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H28N2O/c1-3-25-17-22(20-11-4-5-12-23(20)25)21(19-10-8-9-18(2)15-19)16-24(27)26-13-6-7-14-26/h4-5,8-12,15,17,21H,3,6-7,13-14,16H2,1-2H3/t21-/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)=75.6914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -4.54829  SlogP: 5.38042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247277  Sterimol/B1: 2.33618  Sterimol/B2: 4.60568  Sterimol/B3: 7.61385
  Sterimol/B4: 8.23576  Sterimol/L: 15.4696 
 
 Surface and Volume Properties
  Accessible surface: 670.819  Positive charged surface: 456.485  Negative charged surface: 208.942  Volume: 380.75
  Hydrophobic surface: 623.61  Hydrophilic surface: 47.209
 
 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.