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


CHEMDIV-ZINC06940740

 MMsINC code: MMs01066062
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(N1CCC(=CC1)c1c2c([nH]c1)cccc2)CCC(=O)NC1CCCC1
InChI:   InChI=1/C22H27N3O2/c26-21(24-17-5-1-2-6-17)9-10-22(27)25-13-11-16(12-14-25)19-15-23-20-8-4-3-7-18(19)20/h3-4,7-8,11,15,17,23H,1-2,5-6,9-10,12-14H2,(H,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)=43.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.15342  SlogP: 3.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342259  Sterimol/B1: 2.65885  Sterimol/B2: 3.01157  Sterimol/B3: 3.86547
  Sterimol/B4: 8.57723  Sterimol/L: 19.7257 
 
 Surface and Volume Properties
  Accessible surface: 684.985  Positive charged surface: 479.97  Negative charged surface: 200.575  Volume: 368.75
  Hydrophobic surface: 556.181  Hydrophilic surface: 128.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.