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


COMGENEX-ZINC06711465

 MMsINC code: MMs01191424
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2)C
InChI:   InChI=1/C23H28N2O2/c1-17-9-11-18(12-10-17)20(15-23(26)24-13-6-14-27-3)21-16-25(2)22-8-5-4-7-19(21)22/h4-5,7-12,16,20H,6,13-15H2,1-3H3,(H,24,26)/t20-/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)=72.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.1191  SlogP: 4.52062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126011  Sterimol/B1: 2.56354  Sterimol/B2: 4.76958  Sterimol/B3: 4.96596
  Sterimol/B4: 10.4986  Sterimol/L: 19.1829 
 
 Surface and Volume Properties
  Accessible surface: 701.639  Positive charged surface: 510.343  Negative charged surface: 188.785  Volume: 380.5
  Hydrophobic surface: 654.563  Hydrophilic surface: 47.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.