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


ENAMINE-ZINC03324546

 MMsINC code: MMs01372261
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cc(cc2)C)CC(=O)NC(=O)c1n(ccc1)C
InChI:   InChI=1/C23H23N3O4/c1-14-9-10-18-16(12-14)21(15-6-3-4-7-17(15)24-18)23(29)30-13-20(27)25-22(28)19-8-5-11-26(19)2/h5,8-12H,3-4,6-7,13H2,1-2H3,(H,25,27,28)

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)=82.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.73581  SlogP: 3.23306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671919  Sterimol/B1: 2.20385  Sterimol/B2: 3.82095  Sterimol/B3: 4.4424
  Sterimol/B4: 10.9907  Sterimol/L: 18.2194 
 
 Surface and Volume Properties
  Accessible surface: 698.557  Positive charged surface: 444.503  Negative charged surface: 248.743  Volume: 382.25
  Hydrophobic surface: 553.323  Hydrophilic surface: 145.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.