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


ENAMINE-ZINC03461192

 MMsINC code: MMs01457201
Type: Neutral
Formula: C18H25N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C18H25N3O3/c1-5-6-13(3)19-15(22)11-21-16(23)18(4,20-17(21)24)14-9-7-12(2)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,19,22)(H,20,24)/t13-,18-/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)=39.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -4.1475  SlogP: 2.37832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126391  Sterimol/B1: 2.54243  Sterimol/B2: 4.30429  Sterimol/B3: 6.21368
  Sterimol/B4: 6.25599  Sterimol/L: 15.8365 
 
 Surface and Volume Properties
  Accessible surface: 619.396  Positive charged surface: 403.8  Negative charged surface: 215.596  Volume: 330.875
  Hydrophobic surface: 443.438  Hydrophilic surface: 175.958
 
 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.