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


ENAMINE-ZINC02633464

 MMsINC code: MMs01263923
Type: Neutral
Formula: C14H17N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NCC)CCC
InChI:   InChI=1/C14H17N3O2/c1-3-9-17-14(19)11-8-6-5-7-10(11)12(16-17)13(18)15-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,18)

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)=65.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.11422  SlogP: 1.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470726  Sterimol/B1: 2.06485  Sterimol/B2: 2.44142  Sterimol/B3: 3.17843
  Sterimol/B4: 10.7933  Sterimol/L: 12.524 
 
 Surface and Volume Properties
  Accessible surface: 506.196  Positive charged surface: 342.278  Negative charged surface: 163.918  Volume: 254.125
  Hydrophobic surface: 378.643  Hydrophilic surface: 127.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.