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


ENAMINE-ZINC05797812

 MMsINC code: MMs01640171
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N2CCC(CC2)C)C1=O)CC
InChI:   InChI=1/C20H27N3O4/c1-4-20(15-5-7-16(27-3)8-6-15)18(25)23(19(26)21-20)13-17(24)22-11-9-14(2)10-12-22/h5-8,14H,4,9-13H2,1-3H3,(H,21,26)/t20-/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)=59.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.7177  SlogP: 2.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054567  Sterimol/B1: 2.51546  Sterimol/B2: 3.68254  Sterimol/B3: 4.26151
  Sterimol/B4: 7.35273  Sterimol/L: 19.9309 
 
 Surface and Volume Properties
  Accessible surface: 632.778  Positive charged surface: 449.157  Negative charged surface: 183.622  Volume: 361.625
  Hydrophobic surface: 483.789  Hydrophilic surface: 148.989
 
 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.