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


ENAMINE-ZINC05797808

 MMsINC code: MMs01640167
Type: Neutral
Formula: C20H27N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N2CC(CCC2)C)C1=O)CC
InChI:   InChI=1/C20H27N3O4/c1-4-20(15-7-9-16(27-3)10-8-15)18(25)23(19(26)21-20)13-17(24)22-11-5-6-14(2)12-22/h7-10,14H,4-6,11-13H2,1-3H3,(H,21,26)/t14-,20+/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)=59.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -3.40425  SlogP: 2.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809605  Sterimol/B1: 2.42153  Sterimol/B2: 3.47918  Sterimol/B3: 5.0873
  Sterimol/B4: 7.91791  Sterimol/L: 18.8373 
 
 Surface and Volume Properties
  Accessible surface: 630.694  Positive charged surface: 445.314  Negative charged surface: 185.38  Volume: 361
  Hydrophobic surface: 484.076  Hydrophilic surface: 146.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.