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


NANOSIN-ZINC04718363

 MMsINC code: MMs02209552
Type: Neutral
Formula: C22H30N2O
SMILES:   O=C(Nc1ncc2c(c1)cccc2)C1CCC(CC1)CCCCCC
InChI:   InChI=1/C22H30N2O/c1-2-3-4-5-8-17-11-13-18(14-12-17)22(25)24-21-15-19-9-6-7-10-20(19)16-23-21/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,23,24,25)/t17-,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)=52.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -7.46381  SlogP: 5.9501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221983  Sterimol/B1: 2.44736  Sterimol/B2: 2.56578  Sterimol/B3: 3.83716
  Sterimol/B4: 6.83543  Sterimol/L: 23.0495 
 
 Surface and Volume Properties
  Accessible surface: 667.031  Positive charged surface: 485.352  Negative charged surface: 171.129  Volume: 364
  Hydrophobic surface: 593.742  Hydrophilic surface: 73.289
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.