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


CHEMDIV-ZINC04076541

 MMsINC code: MMs00924958
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(C)c1cc(OC)ccc1CN1C(CCC1=O)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H30N2O4/c1-21(20(25)22-16-7-5-4-6-8-16)12-11-19(24)23(21)14-15-9-10-17(26-2)13-18(15)27-3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,22,25)/t21-/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)=88.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.72923  SlogP: 3.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344139  Sterimol/B1: 2.14137  Sterimol/B2: 5.01432  Sterimol/B3: 6.70811
  Sterimol/B4: 6.99798  Sterimol/L: 12.4232 
 
 Surface and Volume Properties
  Accessible surface: 573.651  Positive charged surface: 443.908  Negative charged surface: 129.743  Volume: 371.375
  Hydrophobic surface: 498.222  Hydrophilic surface: 75.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.