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


PUBCHEM-ZINC03761942

 MMsINC code: MMs03073780
Type: Neutral
Formula: C21H26N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ccc(cc1)C)c1ncc(cc1)CC
InChI:   InChI=1/C21H26N2O2/c1-3-16-6-9-19(22-14-16)20(17-7-4-15(2)5-8-17)23-12-10-18(11-13-23)21(24)25/h4-9,14,18,20H,3,10-13H2,1-2H3,(H,24,25)/t20-/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)=74.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.37332  SlogP: 3.93389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14552  Sterimol/B1: 2.66068  Sterimol/B2: 3.48071  Sterimol/B3: 5.07793
  Sterimol/B4: 9.39517  Sterimol/L: 16.0498 
 
 Surface and Volume Properties
  Accessible surface: 617.902  Positive charged surface: 429.514  Negative charged surface: 188.387  Volume: 348.875
  Hydrophobic surface: 503.332  Hydrophilic surface: 114.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.