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


CHEMBRIDGE-ZINC04777083

 MMsINC code: MMs00786509
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C(CN1CCN(CC1)CC)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H23N3O/c1-3-19-8-10-20(11-9-19)12-16(21)17-13(2)18-15-7-5-4-6-14(15)17/h4-7,18H,3,8-12H2,1-2H3

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)=96.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -2.56491  SlogP: 2.29652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04194  Sterimol/B1: 3.0492  Sterimol/B2: 3.84817  Sterimol/B3: 4.54539
  Sterimol/B4: 5.55561  Sterimol/L: 17.2279 
 
 Surface and Volume Properties
  Accessible surface: 545.773  Positive charged surface: 383.639  Negative charged surface: 156.862  Volume: 299
  Hydrophobic surface: 469.566  Hydrophilic surface: 76.207
 
 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


MMs00786510
CHEMBRIDGE-ZINC04777083