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


COMGENEX-ZINC04731986

 MMsINC code: MMs01155710
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C(N(CCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)CCc1ccccc1
InChI:   InChI=1/C23H29N3O3/c1-3-15-26(23(29)14-11-19-7-5-4-6-8-19)17-22(28)24-16-21(27)25-20-12-9-18(2)10-13-20/h4-10,12-13H,3,11,14-17H2,1-2H3,(H,24,28)(H,25,27)

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)=91.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.54031  SlogP: 2.92109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029734  Sterimol/B1: 2.31091  Sterimol/B2: 2.42484  Sterimol/B3: 4.52909
  Sterimol/B4: 8.74081  Sterimol/L: 23.7124 
 
 Surface and Volume Properties
  Accessible surface: 759.223  Positive charged surface: 485.658  Negative charged surface: 273.566  Volume: 405.625
  Hydrophobic surface: 614.597  Hydrophilic surface: 144.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.