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


PUBCHEM-ZINC04418511

 MMsINC code: MMs03120196
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C23H29N3O2/c1-4-16(3)24-23(28)20-14-19(25-22(27)5-2)10-11-21(20)26-13-12-17-8-6-7-9-18(17)15-26/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/t16-/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)=144.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.6776  SlogP: 4.39247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10856  Sterimol/B1: 2.67283  Sterimol/B2: 2.68512  Sterimol/B3: 5.63004
  Sterimol/B4: 10.2158  Sterimol/L: 18.4365 
 
 Surface and Volume Properties
  Accessible surface: 695.579  Positive charged surface: 479.002  Negative charged surface: 216.576  Volume: 388.875
  Hydrophobic surface: 565.871  Hydrophilic surface: 129.708
 
 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.