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


CHEMDIV-ZINC04111772

 MMsINC code: MMs00927273
Type: Neutral
Formula: C20H27N3O5
SMILES:   O1CCCC1C(=O)Nc1ccc(cc1)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C20H27N3O5/c1-2-27-20(26)23-11-9-16(10-12-23)21-18(24)14-5-7-15(8-6-14)22-19(25)17-4-3-13-28-17/h5-8,16-17H,2-4,9-13H2,1H3,(H,21,24)(H,22,25)/t17-/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)=61.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.45111  SlogP: 2.1548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367889  Sterimol/B1: 2.20104  Sterimol/B2: 3.6916  Sterimol/B3: 3.9353
  Sterimol/B4: 7.11897  Sterimol/L: 22.5409 
 
 Surface and Volume Properties
  Accessible surface: 697.054  Positive charged surface: 509.933  Negative charged surface: 187.122  Volume: 370.625
  Hydrophobic surface: 548.931  Hydrophilic surface: 148.123
 
 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.