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


ENAMINE-ZINC03310782

 MMsINC code: MMs01363781
Type: Neutral
Formula: C18H28N2O
SMILES:   O=C(NC1CCCC(C)C1C)CNCCc1ccccc1
InChI:   InChI=1/C18H28N2O/c1-14-7-6-10-17(15(14)2)20-18(21)13-19-12-11-16-8-4-3-5-9-16/h3-5,8-9,14-15,17,19H,6-7,10-13H2,1-2H3,(H,20,21)/t14-,15-,17+/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)=69.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.54755  SlogP: 2.75957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409022  Sterimol/B1: 2.43406  Sterimol/B2: 3.11724  Sterimol/B3: 3.73248
  Sterimol/B4: 5.88285  Sterimol/L: 19.4545 
 
 Surface and Volume Properties
  Accessible surface: 590.21  Positive charged surface: 415.524  Negative charged surface: 174.686  Volume: 315.125
  Hydrophobic surface: 501.18  Hydrophilic surface: 89.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.