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


CHEMBRIDGE-ZINC02494317

 MMsINC code: MMs00711193
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(NCCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C14H22N2O/c1-3-16(4-2)12-8-11-15-14(17)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17)

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)=34.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -2.28509  SlogP: 2.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451247  Sterimol/B1: 2.34295  Sterimol/B2: 3.08192  Sterimol/B3: 3.9501
  Sterimol/B4: 6.08497  Sterimol/L: 15.7597 
 
 Surface and Volume Properties
  Accessible surface: 521.577  Positive charged surface: 358.461  Negative charged surface: 163.116  Volume: 258.25
  Hydrophobic surface: 434.216  Hydrophilic surface: 87.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00711194
CHEMBRIDGE-ZINC02494317