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


PUBCHEM-ZINC01352584

 MMsINC code: MMs02798658
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(Nc1ncc(NC(=O)Cc2ccccc2)c(c1)C)C1CCCCC1
InChI:   InChI=1/C21H25N3O2/c1-15-12-19(24-21(26)17-10-6-3-7-11-17)22-14-18(15)23-20(25)13-16-8-4-2-5-9-16/h2,4-5,8-9,12,14,17H,3,6-7,10-11,13H2,1H3,(H,23,25)(H,22,24,26)

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)=82.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.68654  SlogP: 4.08999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408056  Sterimol/B1: 2.07874  Sterimol/B2: 3.67055  Sterimol/B3: 3.94
  Sterimol/B4: 9.34709  Sterimol/L: 18.732 
 
 Surface and Volume Properties
  Accessible surface: 653.836  Positive charged surface: 460.648  Negative charged surface: 193.188  Volume: 350.75
  Hydrophobic surface: 573.025  Hydrophilic surface: 80.811
 
 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.