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


COMGENEX-ZINC06872266

 MMsINC code: MMs01219243
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-22(21-16-19(25-29-21)18-11-5-2-6-12-18)24-20(15-17-9-3-1-4-10-17)23(28)26-13-7-8-14-26/h1-6,9-12,20-21H,7-8,13-16H2,(H,24,27)/t20-,21-/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)=102.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.569  SlogP: 2.52947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923397  Sterimol/B1: 2.68188  Sterimol/B2: 3.73407  Sterimol/B3: 4.27546
  Sterimol/B4: 10.8525  Sterimol/L: 16.7804 
 
 Surface and Volume Properties
  Accessible surface: 682.299  Positive charged surface: 411.628  Negative charged surface: 270.671  Volume: 386.25
  Hydrophobic surface: 589.246  Hydrophilic surface: 93.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.