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


PUBCHEM-ZINC04630164

 MMsINC code: MMs03143174
Type: Neutral
Formula: C23H31N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CCCCC)ccc1N(C)C
InChI:   InChI=1/C23H31N3O2/c1-5-6-8-13-22(27)25-19-14-15-21(26(3)4)20(16-19)23(28)24-17(2)18-11-9-7-10-12-18/h7,9-12,14-17H,5-6,8,13H2,1-4H3,(H,24,28)(H,25,27)/t17-/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)=134.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.52 g/mol  logS: -5.51041  SlogP: 4.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601838  Sterimol/B1: 3.87676  Sterimol/B2: 4.03311  Sterimol/B3: 5.69684
  Sterimol/B4: 8.43656  Sterimol/L: 17.8857 
 
 Surface and Volume Properties
  Accessible surface: 720.563  Positive charged surface: 523.95  Negative charged surface: 196.613  Volume: 401.625
  Hydrophobic surface: 616.364  Hydrophilic surface: 104.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.