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


ASINEX-ZINC04910434

 MMsINC code: MMs00403520
Type: Neutral
Formula: C13H18N2O
SMILES:   O=C(NC1CCNCC1)c1cc(ccc1)C
InChI:   InChI=1/C13H18N2O/c1-10-3-2-4-11(9-10)13(16)15-12-5-7-14-8-6-12/h2-4,9,12,14H,5-8H2,1H3,(H,15,16)

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)=26.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -2.32425  SlogP: 1.47682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534466  Sterimol/B1: 2.29556  Sterimol/B2: 2.9079  Sterimol/B3: 3.49035
  Sterimol/B4: 5.57957  Sterimol/L: 14.5 
 
 Surface and Volume Properties
  Accessible surface: 459.929  Positive charged surface: 322.781  Negative charged surface: 137.148  Volume: 228.5
  Hydrophobic surface: 396.808  Hydrophilic surface: 63.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00403521
ASINEX-ZINC04910434