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


COMGENEX-ZINC06734115

 MMsINC code: MMs01196912
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCCC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H28N2O2/c1-16(2)12-13-24-23(26)14-19(18-9-5-7-11-22(18)27-3)20-15-25-21-10-6-4-8-17(20)21/h4-11,15-16,19,25H,12-14H2,1-3H3,(H,24,26)/t19-/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)=83.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.01656  SlogP: 4.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158742  Sterimol/B1: 3.51421  Sterimol/B2: 3.90712  Sterimol/B3: 6.47001
  Sterimol/B4: 7.22061  Sterimol/L: 17.9609 
 
 Surface and Volume Properties
  Accessible surface: 669.965  Positive charged surface: 464.95  Negative charged surface: 201.098  Volume: 378.25
  Hydrophobic surface: 558.466  Hydrophilic surface: 111.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.