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


COMGENEX-ZINC00748023

 MMsINC code: MMs01127330
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1cccc(OC)c1C(=O)Nc1cc(C(=O)NC2CCCCC2)c(N(C)C)cc1
InChI:   InChI=1/C24H31N3O4/c1-27(2)19-14-13-17(15-18(19)23(28)25-16-9-6-5-7-10-16)26-24(29)22-20(30-3)11-8-12-21(22)31-4/h8,11-16H,5-7,9-10H2,1-4H3,(H,25,28)(H,26,29)

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)=174.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.00031  SlogP: 4.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105218  Sterimol/B1: 2.55061  Sterimol/B2: 2.63206  Sterimol/B3: 6.91726
  Sterimol/B4: 9.79793  Sterimol/L: 17.8372 
 
 Surface and Volume Properties
  Accessible surface: 754.53  Positive charged surface: 600.834  Negative charged surface: 153.696  Volume: 421
  Hydrophobic surface: 685.682  Hydrophilic surface: 68.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.