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


COMGENEX-ZINC06707263

 MMsINC code: MMs01189491
Type: Neutral
Formula: C23H24N2O2
SMILES:   O1CCCC1C(=O)N(C(C)c1ccccc1)Cc1nc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-17(18-8-3-2-4-9-18)25(23(26)22-12-7-15-27-22)16-20-14-13-19-10-5-6-11-21(19)24-20/h2-6,8-11,13-14,17,22H,7,12,15-16H2,1H3/t17-,22+/m1/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)=140.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.95661  SlogP: 4.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238686  Sterimol/B1: 2.33188  Sterimol/B2: 4.92394  Sterimol/B3: 6.95405
  Sterimol/B4: 7.18142  Sterimol/L: 14.7778 
 
 Surface and Volume Properties
  Accessible surface: 590.016  Positive charged surface: 371.348  Negative charged surface: 215.884  Volume: 360.625
  Hydrophobic surface: 524.373  Hydrophilic surface: 65.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.