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


PUBCHEM-ZINC06350707

 MMsINC code: MMs03680670
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C21H26N2O3/c1-2-26-19-10-5-7-16(13-19)20(14-18-9-3-4-11-22-18)23-12-6-8-17(15-23)21(24)25/h3-5,7,9-11,13,17,20H,2,6,8,12,14-15H2,1H3,(H,24,25)/t17-,20-/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)=84.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.66277  SlogP: 3.65617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216755  Sterimol/B1: 3.05468  Sterimol/B2: 3.93257  Sterimol/B3: 6.55859
  Sterimol/B4: 8.27173  Sterimol/L: 16.3366 
 
 Surface and Volume Properties
  Accessible surface: 633.018  Positive charged surface: 438.051  Negative charged surface: 194.966  Volume: 355.125
  Hydrophobic surface: 504.025  Hydrophilic surface: 128.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.