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


ASINEX-ZINC04712815

 MMsINC code: MMs00362251
Type: Neutral
Formula: C15H22N2O
SMILES:   O\N=C\1/CC(N(CC/1C)CCc1ccccc1)C
InChI:   InChI=1/C15H22N2O/c1-12-11-17(13(2)10-15(12)16-18)9-8-14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3/b16-15-/t12-,13-/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)=86.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -1.90603  SlogP: 2.78957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947137  Sterimol/B1: 1.969  Sterimol/B2: 2.57371  Sterimol/B3: 4.98001
  Sterimol/B4: 5.9611  Sterimol/L: 15.667 
 
 Surface and Volume Properties
  Accessible surface: 497.788  Positive charged surface: 338.111  Negative charged surface: 159.677  Volume: 261.375
  Hydrophobic surface: 398.382  Hydrophilic surface: 99.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00362252
ASINEX-ZINC04712815