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


CHEMDIV-ZINC03655827

 MMsINC code: MMs00914960
Type: Neutral
Formula: C20H30N2O4
SMILES:   O(CC(O)CNC(C)(C)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C20H30N2O4/c1-7-25-19(24)18-13(2)22(6)17-9-8-15(10-16(17)18)26-12-14(23)11-21-20(3,4)5/h8-10,14,21,23H,7,11-12H2,1-6H3/t14-/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)=87.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -3.18753  SlogP: 3.15042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299861  Sterimol/B1: 2.41834  Sterimol/B2: 2.61191  Sterimol/B3: 4.64024
  Sterimol/B4: 9.92625  Sterimol/L: 18.7657 
 
 Surface and Volume Properties
  Accessible surface: 697.166  Positive charged surface: 478.831  Negative charged surface: 212.636  Volume: 370.625
  Hydrophobic surface: 526.16  Hydrophilic surface: 171.006
 
 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


MMs00914961
CHEMDIV-ZINC03655827