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


ENAMINE-ZINC03313106

 MMsINC code: MMs01365186
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(N1CCN(CC1)CC)c1ccc(cc1)C#N
InChI:   InChI=1/C14H17N3O/c1-2-16-7-9-17(10-8-16)14(18)13-5-3-12(11-15)4-6-13/h3-6H,2,7-10H2,1H3

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)=79.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.14989  SlogP: 1.33598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735672  Sterimol/B1: 3.15844  Sterimol/B2: 3.19642  Sterimol/B3: 3.43974
  Sterimol/B4: 5.02595  Sterimol/L: 16.1714 
 
 Surface and Volume Properties
  Accessible surface: 477.047  Positive charged surface: 322.746  Negative charged surface: 154.301  Volume: 246.875
  Hydrophobic surface: 342.236  Hydrophilic surface: 134.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01365187
ENAMINE-ZINC03313106