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


PUBCHEM-ZINC01351565

 MMsINC code: MMs02798615
Type: Neutral
Formula: C22H27NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-16(2)17-11-13-19(14-12-17)21(18-8-4-3-5-9-18)23-15-7-6-10-20(23)22(24)25/h3-5,8-9,11-14,16,20-21H,6-7,10,15H2,1-2H3,(H,24,25)/t20-,21-/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)=119.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.27858  SlogP: 4.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148103  Sterimol/B1: 4.00323  Sterimol/B2: 4.46704  Sterimol/B3: 4.60797
  Sterimol/B4: 7.64463  Sterimol/L: 14.3081 
 
 Surface and Volume Properties
  Accessible surface: 593.335  Positive charged surface: 407.233  Negative charged surface: 186.102  Volume: 348.75
  Hydrophobic surface: 494.862  Hydrophilic surface: 98.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.