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


COMGENEX-ZINC04874172

 MMsINC code: MMs01164629
Type: Neutral
Formula: C24H28N2O4
SMILES:   o1c2cc(n(c2cc1C)Cc1cc(ccc1)C)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C24H28N2O4/c1-4-29-24(28)19-9-6-10-25(15-19)23(27)21-13-22-20(12-17(3)30-22)26(21)14-18-8-5-7-16(2)11-18/h5,7-8,11-13,19H,4,6,9-10,14-15H2,1-3H3/t19-/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)=79.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.92875  SlogP: 4.58114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463507  Sterimol/B1: 3.5114  Sterimol/B2: 3.57269  Sterimol/B3: 4.86012
  Sterimol/B4: 8.18308  Sterimol/L: 17.9061 
 
 Surface and Volume Properties
  Accessible surface: 716.081  Positive charged surface: 486.947  Negative charged surface: 229.134  Volume: 403.375
  Hydrophobic surface: 624.686  Hydrophilic surface: 91.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.