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


ENAMINE-ZINC03595784

 MMsINC code: MMs01519888
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C20H27N3O3/c1-13(2)15-7-9-16(10-8-15)21-17(24)12-23-18(25)20(22-19(23)26)11-5-4-6-14(20)3/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,21,24)(H,22,26)/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)=58.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -5.20819  SlogP: 3.2492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453098  Sterimol/B1: 2.62485  Sterimol/B2: 3.26841  Sterimol/B3: 4.6475
  Sterimol/B4: 6.77371  Sterimol/L: 18.599 
 
 Surface and Volume Properties
  Accessible surface: 621.369  Positive charged surface: 413.686  Negative charged surface: 207.682  Volume: 350.25
  Hydrophobic surface: 450.898  Hydrophilic surface: 170.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.