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


ENAMINE-ZINC05066357

 MMsINC code: MMs01581668
Type: Neutral
Formula: C18H24N2O2
SMILES:   O=C(NNC(=O)CC1C2CC(C1)CC2)c1ccc(cc1)CC
InChI:   InChI=1/C18H24N2O2/c1-2-12-3-6-14(7-4-12)18(22)20-19-17(21)11-16-10-13-5-8-15(16)9-13/h3-4,6-7,13,15-16H,2,5,8-11H2,1H3,(H,19,21)(H,20,22)/t13-,15+,16-/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)=84.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -5.90101  SlogP: 2.83627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293883  Sterimol/B1: 2.48911  Sterimol/B2: 2.90615  Sterimol/B3: 4.63418
  Sterimol/B4: 5.47685  Sterimol/L: 19.1297 
 
 Surface and Volume Properties
  Accessible surface: 588.749  Positive charged surface: 389.844  Negative charged surface: 198.904  Volume: 310.75
  Hydrophobic surface: 471.78  Hydrophilic surface: 116.969
 
 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.