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


CHEMDIV-ZINC04661303

 MMsINC code: MMs00940320
Type: Neutral
Formula: C21H30N2O5
SMILES:   O1CCCC1CNCC(O)COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H30N2O5/c1-4-26-21(25)20-14(2)23(3)19-8-7-16(10-18(19)20)28-13-15(24)11-22-12-17-6-5-9-27-17/h7-8,10,15,17,22,24H,4-6,9,11-13H2,1-3H3/t15-,17+/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)=97.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.48 g/mol  logS: -2.90092  SlogP: 2.53092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233493  Sterimol/B1: 2.46375  Sterimol/B2: 2.46979  Sterimol/B3: 4.85379
  Sterimol/B4: 10.0541  Sterimol/L: 21.1114 
 
 Surface and Volume Properties
  Accessible surface: 743.817  Positive charged surface: 546.199  Negative charged surface: 192.936  Volume: 387
  Hydrophobic surface: 606.836  Hydrophilic surface: 136.981
 
 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


MMs00940321
CHEMDIV-ZINC04661303