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


PUBCHEM-ZINC06757604

 MMsINC code: MMs03853216
Type: Neutral
Formula: C20H25N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)N1CCCCCC1)CO
InChI:   InChI=1/C20H25N3O4/c24-14-17(20(27)23-11-3-1-2-4-12-23)21-19(26)16-13-15(7-8-18(16)25)22-9-5-6-10-22/h5-10,13,17,24-25H,1-4,11-12,14H2,(H,21,26)/t17-/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)=104.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.15011  SlogP: 1.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103052  Sterimol/B1: 2.49956  Sterimol/B2: 4.52465  Sterimol/B3: 4.99823
  Sterimol/B4: 8.84884  Sterimol/L: 16.3419 
 
 Surface and Volume Properties
  Accessible surface: 635.004  Positive charged surface: 402.463  Negative charged surface: 232.541  Volume: 356.625
  Hydrophobic surface: 462.767  Hydrophilic surface: 172.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.